2-[1-(aminomethyl)cyclohexyl]acetic acid;heptane

C16H33NO2 — CID 19361922

IUPAC2-[1-(aminomethyl)cyclohexyl]acetic acid;heptane
SMILESCCCCCCC.NCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C9H17NO2.C7H16/c10-7-9(6-8(11)12)4-2-1-3-5-9;1-3-5-7-6-4-2/h1-7,10H2,(H,11,12);3-7H2,1-2H3
InChIKeyIONPEBDDGFGZQP-UHFFFAOYSA-N
MW271.44 g/mol
LogP4.35
Rot. Bonds7

About 2-[1-(aminomethyl)cyclohexyl]acetic acid;heptane

2-[1-(aminomethyl)cyclohexyl]acetic acid;heptane (PubChem CID 19361922) has the molecular formula C16H33NO2 and a molecular weight of 271.44 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclohexyl]acetic acid;heptane.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclohexyl]acetic acid;heptane
PubChem CID19361922
Molecular FormulaC16H33NO2
Molecular Weight271.44 g/mol
Exact Mass271.25
IUPAC Name2-[1-(aminomethyl)cyclohexyl]acetic acid;heptane
SMILESCCCCCCC.NCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C9H17NO2.C7H16/c10-7-9(6-8(11)12)4-2-1-3-5-9;1-3-5-7-6-4-2/h1-7,10H2,(H,11,12);3-7H2,1-2H3
InChIKeyIONPEBDDGFGZQP-UHFFFAOYSA-N
XLogP4.35
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.44
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrobromide
CID 66875980
2-(1-tetradecylcyclohexyl)acetic acid
CID 172766747
sodium;2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrate
CID 18668043
sodium;tetrakis(2-[1-(aminomethyl)cyclohexyl]acetic acid);hydride;sulfuric acid;hydrate
CID 173180921
2-(1-dodecylcyclopropyl)acetic acid
CID 21495392
2-[1-(2-butoxy-2-oxoethyl)cyclopentyl]acetic acid
CID 71030728
2-[1-[(heptanoylamino)methyl]cyclobutyl]acetic acid
CID 81165521
2-[1-(aminomethyl)cyclohexyl]-N-methylacetamide
CID 59780086
N-[[1-(aminomethyl)cyclopentyl]methyl]heptanamide
CID 114754126
2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]acetic acid
CID 10776157
2-[1-(aminomethyl)-3,3,4,4-tetradeuteriocyclohexyl]acetic acid
CID 25217867
(1-pentylcyclopentyl)methanamine
CID 62725889

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)cyclohexyl]acetic acid;heptane?
The IUPAC name of 2-[1-(aminomethyl)cyclohexyl]acetic acid;heptane (CID 19361922) is 2-[1-(aminomethyl)cyclohexyl]acetic acid;heptane.
What is the SMILES notation for 2-[1-(aminomethyl)cyclohexyl]acetic acid;heptane?
The canonical SMILES for 2-[1-(aminomethyl)cyclohexyl]acetic acid;heptane is CCCCCCC.NCC1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-(aminomethyl)cyclohexyl]acetic acid;heptane?
The InChIKey is IONPEBDDGFGZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.C7H16/c10-7-9(6-8(11)12)4-2-1-3-5-9;1-3-5-7-6-4-2/h1-7,10H2,(H,11,12);3-7H2,1-2H3.
What are the key properties of 2-[1-(aminomethyl)cyclohexyl]acetic acid;heptane?
2-[1-(aminomethyl)cyclohexyl]acetic acid;heptane has a molecular weight of 271.44 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)cyclohexyl]acetic acid;heptane is sourced from PubChem (CID 19361922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).