4-[(2-aminocycloheptyl)amino]-3-methylbenzonitrile

C15H21N3 — CID 55168034

IUPAC4-[(2-aminocycloheptyl)amino]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1NC1CCCCCC1N
InChIInChI=1S/C15H21N3/c1-11-9-12(10-16)7-8-14(11)18-15-6-4-2-3-5-13(15)17/h7-9,13,15,18H,2-6,17H2,1H3
InChIKeyXTOWCMUSWGPQEY-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.94
Rot. Bonds2

About 4-[(2-aminocycloheptyl)amino]-3-methylbenzonitrile

4-[(2-aminocycloheptyl)amino]-3-methylbenzonitrile (PubChem CID 55168034) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-[(2-aminocycloheptyl)amino]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(2-aminocycloheptyl)amino]-3-methylbenzonitrile
PubChem CID55168034
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name4-[(2-aminocycloheptyl)amino]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1NC1CCCCCC1N
InChIInChI=1S/C15H21N3/c1-11-9-12(10-16)7-8-14(11)18-15-6-4-2-3-5-13(15)17/h7-9,13,15,18H,2-6,17H2,1H3
InChIKeyXTOWCMUSWGPQEY-UHFFFAOYSA-N
XLogP2.94
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-aminocyclopentyl)amino]-3-bromobenzonitrile
CID 82809375
trans-(1R,2R)-2-N-(2-methyl-4-nitrophenyl)cyclohexane-1,2-diamine
CID 93453752
2-N-(2-methyl-4-nitrophenyl)cyclohexane-1,2-diamine
CID 54905535
3-[(2-hydroxycycloheptyl)amino]-4-methylbenzonitrile
CID 62103743
2-N-(2,3,4-trimethylphenyl)cyclohexane-1,2-diamine
CID 115117840
2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-chloro-5-methylbenzonitrile
CID 66703712
4-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile
CID 54937722
4-[(2-aminocycloheptyl)amino]-2,6-dimethylpyridine-3-carbonitrile
CID 81051795
4-[(4-hydroxycyclohexyl)amino]-3-methylbenzonitrile
CID 60929293
2-[[(1R,2R)-2-aminocyclohexyl]amino]-4,6-dimethylpyridine-3-carbonitrile
CID 93453724
2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromobenzonitrile
CID 102738833
2-(4-cyano-2-methoxyanilino)cycloheptane-1-carbonitrile
CID 104848615

Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminocycloheptyl)amino]-3-methylbenzonitrile?
The IUPAC name of 4-[(2-aminocycloheptyl)amino]-3-methylbenzonitrile (CID 55168034) is 4-[(2-aminocycloheptyl)amino]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(2-aminocycloheptyl)amino]-3-methylbenzonitrile?
The canonical SMILES for 4-[(2-aminocycloheptyl)amino]-3-methylbenzonitrile is Cc1cc(C#N)ccc1NC1CCCCCC1N.
What is the InChIKey of 4-[(2-aminocycloheptyl)amino]-3-methylbenzonitrile?
The InChIKey is XTOWCMUSWGPQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-11-9-12(10-16)7-8-14(11)18-15-6-4-2-3-5-13(15)17/h7-9,13,15,18H,2-6,17H2,1H3.
What are the key properties of 4-[(2-aminocycloheptyl)amino]-3-methylbenzonitrile?
4-[(2-aminocycloheptyl)amino]-3-methylbenzonitrile has a molecular weight of 243.35 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminocycloheptyl)amino]-3-methylbenzonitrile is sourced from PubChem (CID 55168034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).