(4R)-2-(aminomethyl)-4-N-methylhexane-1,4-diamine;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4R)-2-ethyl-1-N,4-N-dimethylhexane-1,4-diamine

C28H63N5O5 — CID 90862093

IUPAC(4R)-2-(aminomethyl)-4-N-methylhexane-1,4-diamine;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4R)-2-ethyl-1-N,4-N-dimethylhexane-1,4-diamine
SMILESCC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCC(CNC)C[C@@H](CC)NC.CC[C@H](CC(CN)CN)NC
InChIInChI=1S/C10H24N2.C10H18O5.C8H21N3/c1-5-9(8-11-3)7-10(6-2)12-4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-3-8(11-2)4-7(5-9)6-10/h9-12H,5-8H2,1-4H3;1-6H3;7-8,11H,3-6,9-10H2,1-2H3/t9?,10-;;8-/m1.1/s1
InChIKeyIJXIZDSWFVPPDW-SUXCQWFESA-N
MW549.84 g/mol
LogP4.40
Rot. Bonds13

About (4R)-2-(aminomethyl)-4-N-methylhexane-1,4-diamine;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4R)-2-ethyl-1-N,4-N-dimethylhexane-1,4-diamine

(4R)-2-(aminomethyl)-4-N-methylhexane-1,4-diamine;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4R)-2-ethyl-1-N,4-N-dimethylhexane-1,4-diamine (PubChem CID 90862093) has the molecular formula C28H63N5O5 and a molecular weight of 549.84 g/mol. Its IUPAC name is (4R)-2-(aminomethyl)-4-N-methylhexane-1,4-diamine;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4R)-2-ethyl-1-N,4-N-dimethylhexane-1,4-diamine.

Molecular Properties

Compound Name(4R)-2-(aminomethyl)-4-N-methylhexane-1,4-diamine;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4R)-2-ethyl-1-N,4-N-dimethylhexane-1,4-diamine
PubChem CID90862093
Molecular FormulaC28H63N5O5
Molecular Weight549.84 g/mol
Exact Mass549.48
IUPAC Name(4R)-2-(aminomethyl)-4-N-methylhexane-1,4-diamine;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4R)-2-ethyl-1-N,4-N-dimethylhexane-1,4-diamine
SMILESCC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCC(CNC)C[C@@H](CC)NC.CC[C@H](CC(CN)CN)NC
InChIInChI=1S/C10H24N2.C10H18O5.C8H21N3/c1-5-9(8-11-3)7-10(6-2)12-4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-3-8(11-2)4-7(5-9)6-10/h9-12H,5-8H2,1-4H3;1-6H3;7-8,11H,3-6,9-10H2,1-2H3/t9?,10-;;8-/m1.1/s1
InChIKeyIJXIZDSWFVPPDW-SUXCQWFESA-N
XLogP4.40
TPSA149.96 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.84
LogP ≤ 54.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4R)-2-(aminomethyl)-4-N-methylhexane-1,4-diamine;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4R)-2-ethyl-1-N,4-N-dimethylhexane-1,4-diamine with MolForge

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Related Compounds

ethane;2-ethyl-N'-methylpropane-1,3-diamine
CID 144511427
tert-butyl 2,3-bis(methylamino)propanoate
CID 87548919
(2-methylpropan-2-yl)oxycarbonyl 3-amino-2-methylpropanoate
CID 174535186
tert-butyl N-[3-ethyl-5-(methylamino)pentyl]carbamate
CID 89229854
tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;propan-1-amine
CID 160721898
tert-butyl (2S)-2-(aminomethyl)butanoate
CID 129371399
methyl 3-(aminomethyl)pentanoate
CID 66099134
(2S)-2-aminopropanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 91150846
(2-methylpropan-2-yl)oxycarbonyl 2-acetyloxybutanoate
CID 126720891
tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122164368
azane;(2-methylpropan-2-yl)oxycarbonyl 2-acetyloxybutanoate
CID 126720947
tert-butyl N-[(2S)-1,5-diamino-5-oxopentan-2-yl]carbamate
CID 176793158

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(aminomethyl)-4-N-methylhexane-1,4-diamine;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4R)-2-ethyl-1-N,4-N-dimethylhexane-1,4-diamine?
The IUPAC name of (4R)-2-(aminomethyl)-4-N-methylhexane-1,4-diamine;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4R)-2-ethyl-1-N,4-N-dimethylhexane-1,4-diamine (CID 90862093) is (4R)-2-(aminomethyl)-4-N-methylhexane-1,4-diamine;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4R)-2-ethyl-1-N,4-N-dimethylhexane-1,4-diamine.
What is the SMILES notation for (4R)-2-(aminomethyl)-4-N-methylhexane-1,4-diamine;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4R)-2-ethyl-1-N,4-N-dimethylhexane-1,4-diamine?
The canonical SMILES for (4R)-2-(aminomethyl)-4-N-methylhexane-1,4-diamine;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4R)-2-ethyl-1-N,4-N-dimethylhexane-1,4-diamine is CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCC(CNC)C[C@@H](CC)NC.CC[C@H](CC(CN)CN)NC.
What is the InChIKey of (4R)-2-(aminomethyl)-4-N-methylhexane-1,4-diamine;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4R)-2-ethyl-1-N,4-N-dimethylhexane-1,4-diamine?
The InChIKey is IJXIZDSWFVPPDW-SUXCQWFESA-N. The full InChI is InChI=1S/C10H24N2.C10H18O5.C8H21N3/c1-5-9(8-11-3)7-10(6-2)12-4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-3-8(11-2)4-7(5-9)6-10/h9-12H,5-8H2,1-4H3;1-6H3;7-8,11H,3-6,9-10H2,1-2H3/t9?,10-;;8-/m1.1/s1.
What are the key properties of (4R)-2-(aminomethyl)-4-N-methylhexane-1,4-diamine;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4R)-2-ethyl-1-N,4-N-dimethylhexane-1,4-diamine?
(4R)-2-(aminomethyl)-4-N-methylhexane-1,4-diamine;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4R)-2-ethyl-1-N,4-N-dimethylhexane-1,4-diamine has a molecular weight of 549.84 g/mol, XLogP of 4.40, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(aminomethyl)-4-N-methylhexane-1,4-diamine;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4R)-2-ethyl-1-N,4-N-dimethylhexane-1,4-diamine is sourced from PubChem (CID 90862093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).