tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[(4-methylcyclohexyl)methylamino]ethyl]carbamate;4-methylcyclohexane-1-carbaldehyde

C30H60N4O5 — CID 157419869

IUPACtert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[(4-methylcyclohexyl)methylamino]ethyl]carbamate;4-methylcyclohexane-1-carbaldehyde
SMILESCC(C)(C)OC(=O)NCCN.CC1CCC(C=O)CC1.CC1CCC(CNCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H30N2O2.C8H14O.C7H16N2O2/c1-12-5-7-13(8-6-12)11-16-9-10-17-14(18)19-15(2,3)4;1-7-2-4-8(6-9)5-3-7;1-7(2,3)11-6(10)9-5-4-8/h12-13,16H,5-11H2,1-4H3,(H,17,18);6-8H,2-5H2,1H3;4-5,8H2,1-3H3,(H,9,10)
InChIKeyBPGZEEWHIWOKNW-UHFFFAOYSA-N
MW556.83 g/mol
LogP5.41
Rot. Bonds8

About tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[(4-methylcyclohexyl)methylamino]ethyl]carbamate;4-methylcyclohexane-1-carbaldehyde

tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[(4-methylcyclohexyl)methylamino]ethyl]carbamate;4-methylcyclohexane-1-carbaldehyde (PubChem CID 157419869) has the molecular formula C30H60N4O5 and a molecular weight of 556.83 g/mol. Its IUPAC name is tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[(4-methylcyclohexyl)methylamino]ethyl]carbamate;4-methylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Nametert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[(4-methylcyclohexyl)methylamino]ethyl]carbamate;4-methylcyclohexane-1-carbaldehyde
PubChem CID157419869
Molecular FormulaC30H60N4O5
Molecular Weight556.83 g/mol
Exact Mass556.46
IUPAC Nametert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[(4-methylcyclohexyl)methylamino]ethyl]carbamate;4-methylcyclohexane-1-carbaldehyde
SMILESCC(C)(C)OC(=O)NCCN.CC1CCC(C=O)CC1.CC1CCC(CNCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H30N2O2.C8H14O.C7H16N2O2/c1-12-5-7-13(8-6-12)11-16-9-10-17-14(18)19-15(2,3)4;1-7-2-4-8(6-9)5-3-7;1-7(2,3)11-6(10)9-5-4-8/h12-13,16H,5-11H2,1-4H3,(H,17,18);6-8H,2-5H2,1H3;4-5,8H2,1-3H3,(H,9,10)
InChIKeyBPGZEEWHIWOKNW-UHFFFAOYSA-N
XLogP5.41
TPSA131.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.83
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[2-[(4-methylcyclohexyl)amino]ethyl]carbamate
CID 103653351
tert-butyl N-[2-[(2-methylcyclohexyl)methylamino]ethyl]carbamate
CID 112688812
tert-butyl N-[2-methyl-1-[(4-methylcyclohexyl)methylamino]propan-2-yl]carbamate
CID 107249903
tert-butyl N-[2-(oxolan-3-ylmethylamino)ethyl]carbamate
CID 115607413
tert-butyl 2-(4-formylcyclohexyl)acetate
CID 86602219
tert-butyl N-[2-[(4-methylcyclohexyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245646
tert-butyl 2-[(4-methylcyclohexyl)methylamino]acetate
CID 63243388
tert-butyl N-[3-(cyclopentylmethylamino)propyl]carbamate;hydrochloride
CID 119031291
tert-butyl N-[2-[(4-methylcyclohexyl)methylamino]butyl]carbamate
CID 107250880
tert-butyl N-[2-(propylamino)ethyl]carbamate
CID 14925149
tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;propan-1-amine
CID 160721898

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[(4-methylcyclohexyl)methylamino]ethyl]carbamate;4-methylcyclohexane-1-carbaldehyde?
The IUPAC name of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[(4-methylcyclohexyl)methylamino]ethyl]carbamate;4-methylcyclohexane-1-carbaldehyde (CID 157419869) is tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[(4-methylcyclohexyl)methylamino]ethyl]carbamate;4-methylcyclohexane-1-carbaldehyde.
What is the SMILES notation for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[(4-methylcyclohexyl)methylamino]ethyl]carbamate;4-methylcyclohexane-1-carbaldehyde?
The canonical SMILES for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[(4-methylcyclohexyl)methylamino]ethyl]carbamate;4-methylcyclohexane-1-carbaldehyde is CC(C)(C)OC(=O)NCCN.CC1CCC(C=O)CC1.CC1CCC(CNCCNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[(4-methylcyclohexyl)methylamino]ethyl]carbamate;4-methylcyclohexane-1-carbaldehyde?
The InChIKey is BPGZEEWHIWOKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O2.C8H14O.C7H16N2O2/c1-12-5-7-13(8-6-12)11-16-9-10-17-14(18)19-15(2,3)4;1-7-2-4-8(6-9)5-3-7;1-7(2,3)11-6(10)9-5-4-8/h12-13,16H,5-11H2,1-4H3,(H,17,18);6-8H,2-5H2,1H3;4-5,8H2,1-3H3,(H,9,10).
What are the key properties of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[(4-methylcyclohexyl)methylamino]ethyl]carbamate;4-methylcyclohexane-1-carbaldehyde?
tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[(4-methylcyclohexyl)methylamino]ethyl]carbamate;4-methylcyclohexane-1-carbaldehyde has a molecular weight of 556.83 g/mol, XLogP of 5.41, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[(4-methylcyclohexyl)methylamino]ethyl]carbamate;4-methylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 157419869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).