trans-(1S,3S)-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylcyclopentan-1-amine

C20H33N3 — CID 129446341

IUPACtrans-(1S,3S)-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylcyclopentan-1-amine
SMILESCN1CCCN(CCCN[C@H]2CC[C@H](c3ccccc3)C2)CC1
InChIInChI=1S/C20H33N3/c1-22-12-6-14-23(16-15-22)13-5-11-21-20-10-9-19(17-20)18-7-3-2-4-8-18/h2-4,7-8,19-21H,5-6,9-17H2,1H3/t19-,20-/m0/s1
InChIKeySTQRGHGRXRYHLJ-PMACEKPBSA-N
MW315.50 g/mol
LogP2.94
Rot. Bonds6

About trans-(1S,3S)-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylcyclopentan-1-amine

trans-(1S,3S)-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylcyclopentan-1-amine (PubChem CID 129446341) has the molecular formula C20H33N3 and a molecular weight of 315.50 g/mol. Its IUPAC name is trans-(1S,3S)-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylcyclopentan-1-amine.

Molecular Properties

Compound Nametrans-(1S,3S)-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylcyclopentan-1-amine
PubChem CID129446341
Molecular FormulaC20H33N3
Molecular Weight315.50 g/mol
Exact Mass315.27
IUPAC Nametrans-(1S,3S)-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylcyclopentan-1-amine
SMILESCN1CCCN(CCCN[C@H]2CC[C@H](c3ccccc3)C2)CC1
InChIInChI=1S/C20H33N3/c1-22-12-6-14-23(16-15-22)13-5-11-21-20-10-9-19(17-20)18-7-3-2-4-8-18/h2-4,7-8,19-21H,5-6,9-17H2,1H3/t19-,20-/m0/s1
InChIKeySTQRGHGRXRYHLJ-PMACEKPBSA-N
XLogP2.94
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 52.94
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

N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]cyclopentanamine
CID 62569104
N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724117
N-[2-(azepan-1-yl)ethyl]-3-phenylcyclobutan-1-amine
CID 61240000
3-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]cyclopentan-1-amine
CID 64502067
N-[(1S)-1-cyclopropyl-2-phenylethyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine
CID 97062042
N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenylcyclopropan-1-amine
CID 67065292
N-ethyl-3-(4-phenylpiperidin-1-yl)propan-1-amine
CID 21051144
N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]cyclooctanamine
CID 71383118
1-methyl-N-(4-phenylcyclohexyl)piperidin-4-amine
CID 43215929
3-[(4-phenylcyclohexyl)amino]propan-1-ol
CID 28714370
N-[3-(4-methylpiperazin-1-yl)propyl]-4-propylcyclohexan-1-amine
CID 28656952
N-[4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butyl]cyclopropanamine
CID 63153176

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylcyclopentan-1-amine?
The IUPAC name of trans-(1S,3S)-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylcyclopentan-1-amine (CID 129446341) is trans-(1S,3S)-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylcyclopentan-1-amine.
What is the SMILES notation for trans-(1S,3S)-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylcyclopentan-1-amine?
The canonical SMILES for trans-(1S,3S)-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylcyclopentan-1-amine is CN1CCCN(CCCN[C@H]2CC[C@H](c3ccccc3)C2)CC1.
What is the InChIKey of trans-(1S,3S)-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylcyclopentan-1-amine?
The InChIKey is STQRGHGRXRYHLJ-PMACEKPBSA-N. The full InChI is InChI=1S/C20H33N3/c1-22-12-6-14-23(16-15-22)13-5-11-21-20-10-9-19(17-20)18-7-3-2-4-8-18/h2-4,7-8,19-21H,5-6,9-17H2,1H3/t19-,20-/m0/s1.
What are the key properties of trans-(1S,3S)-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylcyclopentan-1-amine?
trans-(1S,3S)-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylcyclopentan-1-amine has a molecular weight of 315.50 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylcyclopentan-1-amine is sourced from PubChem (CID 129446341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).