tert-butyl N-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]carbamate

C28H39N3O2 — CID 11385381

IUPACtert-butyl N-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCN(CCCCN)Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C28H39N3O2/c1-28(2,3)33-27(32)30-17-9-11-19-31(18-10-8-16-29)21-26-24-14-6-4-12-22(24)20-23-13-5-7-15-25(23)26/h4-7,12-15,20H,8-11,16-19,21,29H2,1-3H3,(H,30,32)
InChIKeyMXXSUNSAMSBJSS-UHFFFAOYSA-N
MW449.64 g/mol
LogP5.84
Rot. Bonds11

About tert-butyl N-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]carbamate

tert-butyl N-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]carbamate (PubChem CID 11385381) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is tert-butyl N-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]carbamate
PubChem CID11385381
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Nametert-butyl N-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCN(CCCCN)Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C28H39N3O2/c1-28(2,3)33-27(32)30-17-9-11-19-31(18-10-8-16-29)21-26-24-14-6-4-12-22(24)20-23-13-5-7-15-25(23)26/h4-7,12-15,20H,8-11,16-19,21,29H2,1-3H3,(H,30,32)
InChIKeyMXXSUNSAMSBJSS-UHFFFAOYSA-N
XLogP5.84
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)carbamate
CID 10917346
N'-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]butane-1,4-diamine;trihydrochloride
CID 11548249
tert-butyl N-[4-(anthracen-9-ylmethylamino)butyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 11489722
N'-[4-(4-aminobutylamino)butyl]-N'-(anthracen-9-ylmethyl)pentane-1,5-diamine;tetrahydrochloride
CID 22244755
tert-butyl N-[4-(3-anthracen-9-ylpropanoylamino)butyl]carbamate
CID 102371145
tert-butyl N-[6-[bis[2-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]ethyl]amino]hexyl]carbamate
CID 59987238
tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
CID 170606638
tert-butyl N-[3-[3-aminopropyl(propyl)amino]propyl]carbamate
CID 170082175
3-aminopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamic acid
CID 87447033
tert-butyl N-(3-aminopropyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 10958907
2-bromoacetic acid;tert-butyl N-(6-aminohexyl)carbamate
CID 87525773
benzyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 11326021

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]carbamate (CID 11385381) is tert-butyl N-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]carbamate is CC(C)(C)OC(=O)NCCCCN(CCCCN)Cc1c2ccccc2cc2ccccc12.
What is the InChIKey of tert-butyl N-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]carbamate?
The InChIKey is MXXSUNSAMSBJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-28(2,3)33-27(32)30-17-9-11-19-31(18-10-8-16-29)21-26-24-14-6-4-12-22(24)20-23-13-5-7-15-25(23)26/h4-7,12-15,20H,8-11,16-19,21,29H2,1-3H3,(H,30,32).
What are the key properties of tert-butyl N-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]carbamate?
tert-butyl N-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]carbamate has a molecular weight of 449.64 g/mol, XLogP of 5.84, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]carbamate is sourced from PubChem (CID 11385381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).