4-(4-methylazepan-1-yl)-2-(propylamino)butanenitrile

C14H27N3 — CID 63622118

IUPAC4-(4-methylazepan-1-yl)-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCN1CCCC(C)CC1
InChIInChI=1S/C14H27N3/c1-3-8-16-14(12-15)7-11-17-9-4-5-13(2)6-10-17/h13-14,16H,3-11H2,1-2H3
InChIKeyDCVGPGNTJLGWOB-UHFFFAOYSA-N
MW237.39 g/mol
LogP2.39
Rot. Bonds6

About 4-(4-methylazepan-1-yl)-2-(propylamino)butanenitrile

4-(4-methylazepan-1-yl)-2-(propylamino)butanenitrile (PubChem CID 63622118) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is 4-(4-methylazepan-1-yl)-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name4-(4-methylazepan-1-yl)-2-(propylamino)butanenitrile
PubChem CID63622118
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name4-(4-methylazepan-1-yl)-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCN1CCCC(C)CC1
InChIInChI=1S/C14H27N3/c1-3-8-16-14(12-15)7-11-17-9-4-5-13(2)6-10-17/h13-14,16H,3-11H2,1-2H3
InChIKeyDCVGPGNTJLGWOB-UHFFFAOYSA-N
XLogP2.39
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-propan-2-ylpiperidin-1-yl)-2-(propylamino)butanenitrile
CID 103501849
2-(ethylamino)-4-(3-methylpiperidin-1-yl)butanenitrile
CID 63029058
4-(4-ethylpiperazin-1-yl)-2-(propylamino)butanenitrile
CID 63029842
4,4-dimethyl-1-(4-methylazepan-1-yl)-N-propylpentan-3-amine
CID 63624701
4-(2,3-dimethylpiperidin-1-yl)-2-(propylamino)butanenitrile
CID 63028152
4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(propylamino)butanenitrile
CID 104968536
2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile
CID 63027571
4-(3-phenylpyrrolidin-1-yl)-2-(propylamino)butanenitrile
CID 63028538
3-(4-methylazepan-1-yl)-1-phenyl-N-propylpropan-1-amine
CID 63624687
4-(3-methylpiperidin-1-yl)-2-(propan-2-ylamino)butanenitrile
CID 63029256
3-(4-methylazepan-1-yl)-2-(propylamino)propan-1-ol
CID 64789180
4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-(propylamino)butanenitrile
CID 81475532

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylazepan-1-yl)-2-(propylamino)butanenitrile?
The IUPAC name of 4-(4-methylazepan-1-yl)-2-(propylamino)butanenitrile (CID 63622118) is 4-(4-methylazepan-1-yl)-2-(propylamino)butanenitrile.
What is the SMILES notation for 4-(4-methylazepan-1-yl)-2-(propylamino)butanenitrile?
The canonical SMILES for 4-(4-methylazepan-1-yl)-2-(propylamino)butanenitrile is CCCNC(C#N)CCN1CCCC(C)CC1.
What is the InChIKey of 4-(4-methylazepan-1-yl)-2-(propylamino)butanenitrile?
The InChIKey is DCVGPGNTJLGWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3/c1-3-8-16-14(12-15)7-11-17-9-4-5-13(2)6-10-17/h13-14,16H,3-11H2,1-2H3.
What are the key properties of 4-(4-methylazepan-1-yl)-2-(propylamino)butanenitrile?
4-(4-methylazepan-1-yl)-2-(propylamino)butanenitrile has a molecular weight of 237.39 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylazepan-1-yl)-2-(propylamino)butanenitrile is sourced from PubChem (CID 63622118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).