7-[(1-methylazetidin-3-yl)amino]-5-[(2-phenylcyclopropyl)amino]heptanenitrile

C20H30N4 — CID 139456203

IUPAC7-[(1-methylazetidin-3-yl)amino]-5-[(2-phenylcyclopropyl)amino]heptanenitrile
SMILESCN1CC(NCCC(CCCC#N)NC2CC2c2ccccc2)C1
InChIInChI=1S/C20H30N4/c1-24-14-18(15-24)22-12-10-17(9-5-6-11-21)23-20-13-19(20)16-7-3-2-4-8-16/h2-4,7-8,17-20,22-23H,5-6,9-10,12-15H2,1H3
InChIKeyPNSQRXCKASUCOA-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.49
Rot. Bonds10

About 7-[(1-methylazetidin-3-yl)amino]-5-[(2-phenylcyclopropyl)amino]heptanenitrile

7-[(1-methylazetidin-3-yl)amino]-5-[(2-phenylcyclopropyl)amino]heptanenitrile (PubChem CID 139456203) has the molecular formula C20H30N4 and a molecular weight of 326.49 g/mol. Its IUPAC name is 7-[(1-methylazetidin-3-yl)amino]-5-[(2-phenylcyclopropyl)amino]heptanenitrile.

Molecular Properties

Compound Name7-[(1-methylazetidin-3-yl)amino]-5-[(2-phenylcyclopropyl)amino]heptanenitrile
PubChem CID139456203
Molecular FormulaC20H30N4
Molecular Weight326.49 g/mol
Exact Mass326.25
IUPAC Name7-[(1-methylazetidin-3-yl)amino]-5-[(2-phenylcyclopropyl)amino]heptanenitrile
SMILESCN1CC(NCCC(CCCC#N)NC2CC2c2ccccc2)C1
InChIInChI=1S/C20H30N4/c1-24-14-18(15-24)22-12-10-17(9-5-6-11-21)23-20-13-19(20)16-7-3-2-4-8-16/h2-4,7-8,17-20,22-23H,5-6,9-10,12-15H2,1H3
InChIKeyPNSQRXCKASUCOA-UHFFFAOYSA-N
XLogP2.49
TPSA51.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(1-methylazetidin-3-yl)amino]-5-(propylamino)heptanenitrile
CID 139456540
3-[(3-phenylcyclobutyl)amino]propanenitrile
CID 43632270
N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenylcyclopropan-1-amine
CID 67065292
N-ethyl-1-methyl-4-phenylpyrrolidin-3-amine
CID 143055901
2-phenyl-N-(1-phenylbutyl)cyclopropan-1-amine
CID 63454721
2-phenyl-N-(3-phenylprop-2-ynyl)cyclopropan-1-amine
CID 62340040
N-octan-4-yl-2-phenylcyclohexan-1-amine
CID 106023658
trans-(1R,2S)-N-(2-chloroethyl)-2-phenylcyclopropan-1-amine
CID 67064917
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-phenylcyclopropan-1-amine
CID 65197378
N'-hydroxy-3-[(2-phenylcyclopropyl)amino]pentanimidamide
CID 77031419
(3R)-1-[2-[[(1S)-2-phenylcyclopropyl]amino]ethyl]pyrrolidin-3-amine;dihydrochloride
CID 162322096
cis-(1S,2S)-2-phenyl-N-[(2S,3R)-3-phenylbutan-2-yl]cyclopropan-1-amine
CID 124886159

Frequently Asked Questions

What is the IUPAC name of 7-[(1-methylazetidin-3-yl)amino]-5-[(2-phenylcyclopropyl)amino]heptanenitrile?
The IUPAC name of 7-[(1-methylazetidin-3-yl)amino]-5-[(2-phenylcyclopropyl)amino]heptanenitrile (CID 139456203) is 7-[(1-methylazetidin-3-yl)amino]-5-[(2-phenylcyclopropyl)amino]heptanenitrile.
What is the SMILES notation for 7-[(1-methylazetidin-3-yl)amino]-5-[(2-phenylcyclopropyl)amino]heptanenitrile?
The canonical SMILES for 7-[(1-methylazetidin-3-yl)amino]-5-[(2-phenylcyclopropyl)amino]heptanenitrile is CN1CC(NCCC(CCCC#N)NC2CC2c2ccccc2)C1.
What is the InChIKey of 7-[(1-methylazetidin-3-yl)amino]-5-[(2-phenylcyclopropyl)amino]heptanenitrile?
The InChIKey is PNSQRXCKASUCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4/c1-24-14-18(15-24)22-12-10-17(9-5-6-11-21)23-20-13-19(20)16-7-3-2-4-8-16/h2-4,7-8,17-20,22-23H,5-6,9-10,12-15H2,1H3.
What are the key properties of 7-[(1-methylazetidin-3-yl)amino]-5-[(2-phenylcyclopropyl)amino]heptanenitrile?
7-[(1-methylazetidin-3-yl)amino]-5-[(2-phenylcyclopropyl)amino]heptanenitrile has a molecular weight of 326.49 g/mol, XLogP of 2.49, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-methylazetidin-3-yl)amino]-5-[(2-phenylcyclopropyl)amino]heptanenitrile is sourced from PubChem (CID 139456203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).