2-[[1-(aminomethyl)-3-methylcyclohexyl]-ethylamino]-N-butylacetamide

C16H33N3O — CID 62004897

IUPAC2-[[1-(aminomethyl)-3-methylcyclohexyl]-ethylamino]-N-butylacetamide
SMILESCCCCNC(=O)CN(CC)C1(CN)CCCC(C)C1
InChIInChI=1S/C16H33N3O/c1-4-6-10-18-15(20)12-19(5-2)16(13-17)9-7-8-14(3)11-16/h14H,4-13,17H2,1-3H3,(H,18,20)
InChIKeyZXHLJWLPDUVXAU-UHFFFAOYSA-N
MW283.46 g/mol
LogP2.13
Rot. Bonds8

About 2-[[1-(aminomethyl)-3-methylcyclohexyl]-ethylamino]-N-butylacetamide

2-[[1-(aminomethyl)-3-methylcyclohexyl]-ethylamino]-N-butylacetamide (PubChem CID 62004897) has the molecular formula C16H33N3O and a molecular weight of 283.46 g/mol. Its IUPAC name is 2-[[1-(aminomethyl)-3-methylcyclohexyl]-ethylamino]-N-butylacetamide.

Molecular Properties

Compound Name2-[[1-(aminomethyl)-3-methylcyclohexyl]-ethylamino]-N-butylacetamide
PubChem CID62004897
Molecular FormulaC16H33N3O
Molecular Weight283.46 g/mol
Exact Mass283.26
IUPAC Name2-[[1-(aminomethyl)-3-methylcyclohexyl]-ethylamino]-N-butylacetamide
SMILESCCCCNC(=O)CN(CC)C1(CN)CCCC(C)C1
InChIInChI=1S/C16H33N3O/c1-4-6-10-18-15(20)12-19(5-2)16(13-17)9-7-8-14(3)11-16/h14H,4-13,17H2,1-3H3,(H,18,20)
InChIKeyZXHLJWLPDUVXAU-UHFFFAOYSA-N
XLogP2.13
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(aminomethyl)-3-methylcyclohexyl]-ethylamino]-N-(cyclopropylmethyl)acetamide
CID 62007288
2-[[1-(aminomethyl)-3-methylcyclohexyl]-ethylamino]-N-cyclopropylacetamide
CID 62007304
2-[[1-(aminomethyl)-3-methylcyclohexyl]-ethylamino]-N-tert-butylacetamide
CID 62007297
2-[[1-(aminomethyl)cyclopentyl]-ethylamino]-N-propylacetamide
CID 62007946
3-[[1-(aminomethyl)-3-methylcyclohexyl]-ethylamino]-N-propan-2-ylpropanamide
CID 62624505
1-(aminomethyl)-N-ethyl-3-methyl-N-octylcyclohexan-1-amine
CID 63485990
2-[[1-(aminomethyl)-3-methylcyclohexyl]-ethylamino]-N-cyclopropyl-N-methylacetamide
CID 62007123
2-[[1-(aminomethyl)-4-methylcyclohexyl]-ethylamino]-N-(3-methylbutyl)acetamide
CID 62006572
1-(aminomethyl)-N-ethyl-N-(2-fluoroethyl)-3-methylcyclohexan-1-amine
CID 80698860
2-[[1-(aminomethyl)cyclopentyl]-ethylamino]-N-(3-methylbutyl)acetamide
CID 62008536
1-(aminomethyl)-N-ethyl-N-(3-ethylsulfonylpropyl)-3-methylcyclohexan-1-amine
CID 65093979
2-[[1-(aminomethyl)-3-methylcyclohexyl]-methylamino]-N-propan-2-ylacetamide
CID 62006956

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(aminomethyl)-3-methylcyclohexyl]-ethylamino]-N-butylacetamide?
The IUPAC name of 2-[[1-(aminomethyl)-3-methylcyclohexyl]-ethylamino]-N-butylacetamide (CID 62004897) is 2-[[1-(aminomethyl)-3-methylcyclohexyl]-ethylamino]-N-butylacetamide.
What is the SMILES notation for 2-[[1-(aminomethyl)-3-methylcyclohexyl]-ethylamino]-N-butylacetamide?
The canonical SMILES for 2-[[1-(aminomethyl)-3-methylcyclohexyl]-ethylamino]-N-butylacetamide is CCCCNC(=O)CN(CC)C1(CN)CCCC(C)C1.
What is the InChIKey of 2-[[1-(aminomethyl)-3-methylcyclohexyl]-ethylamino]-N-butylacetamide?
The InChIKey is ZXHLJWLPDUVXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O/c1-4-6-10-18-15(20)12-19(5-2)16(13-17)9-7-8-14(3)11-16/h14H,4-13,17H2,1-3H3,(H,18,20).
What are the key properties of 2-[[1-(aminomethyl)-3-methylcyclohexyl]-ethylamino]-N-butylacetamide?
2-[[1-(aminomethyl)-3-methylcyclohexyl]-ethylamino]-N-butylacetamide has a molecular weight of 283.46 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(aminomethyl)-3-methylcyclohexyl]-ethylamino]-N-butylacetamide is sourced from PubChem (CID 62004897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).