2-[(5-cyano-5-methylhexyl)-(cyclopropylmethyl)amino]acetic acid

C14H24N2O2 — CID 106713165

IUPAC2-[(5-cyano-5-methylhexyl)-(cyclopropylmethyl)amino]acetic acid
SMILESCC(C)(C#N)CCCCN(CC(=O)O)CC1CC1
InChIInChI=1S/C14H24N2O2/c1-14(2,11-15)7-3-4-8-16(10-13(17)18)9-12-5-6-12/h12H,3-10H2,1-2H3,(H,17,18)
InChIKeyJABRQJBKHDOJPT-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.50
Rot. Bonds9

About 2-[(5-cyano-5-methylhexyl)-(cyclopropylmethyl)amino]acetic acid

2-[(5-cyano-5-methylhexyl)-(cyclopropylmethyl)amino]acetic acid (PubChem CID 106713165) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-[(5-cyano-5-methylhexyl)-(cyclopropylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-cyano-5-methylhexyl)-(cyclopropylmethyl)amino]acetic acid
PubChem CID106713165
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name2-[(5-cyano-5-methylhexyl)-(cyclopropylmethyl)amino]acetic acid
SMILESCC(C)(C#N)CCCCN(CC(=O)O)CC1CC1
InChIInChI=1S/C14H24N2O2/c1-14(2,11-15)7-3-4-8-16(10-13(17)18)9-12-5-6-12/h12H,3-10H2,1-2H3,(H,17,18)
InChIKeyJABRQJBKHDOJPT-UHFFFAOYSA-N
XLogP2.50
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclopropylmethyl(3,3,3-trifluoropropyl)amino]acetic acid
CID 64566526
2-[cyclopropylmethyl-[2-(diethylamino)ethyl]amino]acetic acid
CID 43656536
4-[(5-cyano-5-methylhexyl)-methylamino]butanoic acid
CID 106713187
2-[[3-[(3-cyano-3-methylbutyl)sulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122072017
4-[cyclopropylmethyl(propyl)amino]butanoic acid
CID 61441614
2-[butyl-(4-cyano-4-methylpentyl)amino]acetamide
CID 65257303
2-[tert-butyl(cyclopropylmethyl)amino]acetic acid
CID 79268654
2-[(3-cyano-3-methylbutyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65253632
2-[1-(4-cyano-4-methylpentyl)azetidin-3-yl]acetic acid
CID 65254962
2-[cyclobutylmethyl(2-methoxyethyl)amino]acetic acid
CID 65457394
2-[cyclopropylmethyl-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]acetic acid
CID 43656806
6-(2-cyclopropylethylamino)-2,2-dimethylhexanenitrile
CID 106709405

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-5-methylhexyl)-(cyclopropylmethyl)amino]acetic acid?
The IUPAC name of 2-[(5-cyano-5-methylhexyl)-(cyclopropylmethyl)amino]acetic acid (CID 106713165) is 2-[(5-cyano-5-methylhexyl)-(cyclopropylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-cyano-5-methylhexyl)-(cyclopropylmethyl)amino]acetic acid?
The canonical SMILES for 2-[(5-cyano-5-methylhexyl)-(cyclopropylmethyl)amino]acetic acid is CC(C)(C#N)CCCCN(CC(=O)O)CC1CC1.
What is the InChIKey of 2-[(5-cyano-5-methylhexyl)-(cyclopropylmethyl)amino]acetic acid?
The InChIKey is JABRQJBKHDOJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-14(2,11-15)7-3-4-8-16(10-13(17)18)9-12-5-6-12/h12H,3-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[(5-cyano-5-methylhexyl)-(cyclopropylmethyl)amino]acetic acid?
2-[(5-cyano-5-methylhexyl)-(cyclopropylmethyl)amino]acetic acid has a molecular weight of 252.36 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-5-methylhexyl)-(cyclopropylmethyl)amino]acetic acid is sourced from PubChem (CID 106713165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).