3-[(4-methylcycloheptyl)amino]butanenitrile

C12H22N2 — CID 102795029

IUPAC3-[(4-methylcycloheptyl)amino]butanenitrile
SMILESCC1CCCC(NC(C)CC#N)CC1
InChIInChI=1S/C12H22N2/c1-10-4-3-5-12(7-6-10)14-11(2)8-9-13/h10-12,14H,3-8H2,1-2H3
InChIKeyMGCXXJJKPMSFKF-UHFFFAOYSA-N
MW194.32 g/mol
LogP2.85
Rot. Bonds3

About 3-[(4-methylcycloheptyl)amino]butanenitrile

3-[(4-methylcycloheptyl)amino]butanenitrile (PubChem CID 102795029) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 3-[(4-methylcycloheptyl)amino]butanenitrile.

Molecular Properties

Compound Name3-[(4-methylcycloheptyl)amino]butanenitrile
PubChem CID102795029
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name3-[(4-methylcycloheptyl)amino]butanenitrile
SMILESCC1CCCC(NC(C)CC#N)CC1
InChIInChI=1S/C12H22N2/c1-10-4-3-5-12(7-6-10)14-11(2)8-9-13/h10-12,14H,3-8H2,1-2H3
InChIKeyMGCXXJJKPMSFKF-UHFFFAOYSA-N
XLogP2.85
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3,5-dimethylcyclohexyl)amino]butanenitrile
CID 64722971
3-[(1,1-dioxothian-3-yl)amino]butanenitrile
CID 63922147
3-(thietan-3-ylamino)butanenitrile
CID 126994404
4-methyl-N-pentan-3-ylcycloheptan-1-amine
CID 65081260
3-[(3-methoxycyclopentyl)amino]butanenitrile
CID 103080676
1,4-dimethylcyclohexane;4-methyl-N-propan-2-ylcyclohexan-1-amine
CID 158687236
N-pent-4-yn-2-yl-4-propan-2-ylcycloheptan-1-amine
CID 115763360
3-[(2-methylcyclopropyl)amino]butanenitrile
CID 62397925
3-[(1-methylpyrrolidin-3-yl)amino]butanenitrile
CID 61462253
4-methyl-2-[(4-methylcycloheptyl)amino]pentan-1-ol
CID 65079779
N-(1,1-dimethoxypropan-2-yl)-4-methylcycloheptan-1-amine
CID 65080149
N-(3-methoxybutan-2-yl)-4-methylcycloheptan-1-amine
CID 102795157

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcycloheptyl)amino]butanenitrile?
The IUPAC name of 3-[(4-methylcycloheptyl)amino]butanenitrile (CID 102795029) is 3-[(4-methylcycloheptyl)amino]butanenitrile.
What is the SMILES notation for 3-[(4-methylcycloheptyl)amino]butanenitrile?
The canonical SMILES for 3-[(4-methylcycloheptyl)amino]butanenitrile is CC1CCCC(NC(C)CC#N)CC1.
What is the InChIKey of 3-[(4-methylcycloheptyl)amino]butanenitrile?
The InChIKey is MGCXXJJKPMSFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-10-4-3-5-12(7-6-10)14-11(2)8-9-13/h10-12,14H,3-8H2,1-2H3.
What are the key properties of 3-[(4-methylcycloheptyl)amino]butanenitrile?
3-[(4-methylcycloheptyl)amino]butanenitrile has a molecular weight of 194.32 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcycloheptyl)amino]butanenitrile is sourced from PubChem (CID 102795029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).