N-[(1S)-1-cyclohexyl-2-phenylethyl]-3-(2H-tetrazol-5-yl)propan-1-amine

C18H27N5 — CID 164633338

IUPACN-[(1S)-1-cyclohexyl-2-phenylethyl]-3-(2H-tetrazol-5-yl)propan-1-amine
SMILESc1ccc(C[C@H](NCCCc2nn[nH]n2)C2CCCCC2)cc1
InChIInChI=1S/C18H27N5/c1-3-8-15(9-4-1)14-17(16-10-5-2-6-11-16)19-13-7-12-18-20-22-23-21-18/h1,3-4,8-9,16-17,19H,2,5-7,10-14H2,(H,20,21,22,23)/t17-/m0/s1
InChIKeyNSOZGQXURAZJKG-KRWDZBQOSA-N
MW313.45 g/mol
LogP2.91
Rot. Bonds8

About N-[(1S)-1-cyclohexyl-2-phenylethyl]-3-(2H-tetrazol-5-yl)propan-1-amine

N-[(1S)-1-cyclohexyl-2-phenylethyl]-3-(2H-tetrazol-5-yl)propan-1-amine (PubChem CID 164633338) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-phenylethyl]-3-(2H-tetrazol-5-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-phenylethyl]-3-(2H-tetrazol-5-yl)propan-1-amine
PubChem CID164633338
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC NameN-[(1S)-1-cyclohexyl-2-phenylethyl]-3-(2H-tetrazol-5-yl)propan-1-amine
SMILESc1ccc(C[C@H](NCCCc2nn[nH]n2)C2CCCCC2)cc1
InChIInChI=1S/C18H27N5/c1-3-8-15(9-4-1)14-17(16-10-5-2-6-11-16)19-13-7-12-18-20-22-23-21-18/h1,3-4,8-9,16-17,19H,2,5-7,10-14H2,(H,20,21,22,23)/t17-/m0/s1
InChIKeyNSOZGQXURAZJKG-KRWDZBQOSA-N
XLogP2.91
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.91
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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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-phenylethyl]-3-(2H-tetrazol-5-yl)propan-1-amine?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-phenylethyl]-3-(2H-tetrazol-5-yl)propan-1-amine (CID 164633338) is N-[(1S)-1-cyclohexyl-2-phenylethyl]-3-(2H-tetrazol-5-yl)propan-1-amine.
What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-phenylethyl]-3-(2H-tetrazol-5-yl)propan-1-amine?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-phenylethyl]-3-(2H-tetrazol-5-yl)propan-1-amine is c1ccc(C[C@H](NCCCc2nn[nH]n2)C2CCCCC2)cc1.
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-phenylethyl]-3-(2H-tetrazol-5-yl)propan-1-amine?
The InChIKey is NSOZGQXURAZJKG-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H27N5/c1-3-8-15(9-4-1)14-17(16-10-5-2-6-11-16)19-13-7-12-18-20-22-23-21-18/h1,3-4,8-9,16-17,19H,2,5-7,10-14H2,(H,20,21,22,23)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-phenylethyl]-3-(2H-tetrazol-5-yl)propan-1-amine?
N-[(1S)-1-cyclohexyl-2-phenylethyl]-3-(2H-tetrazol-5-yl)propan-1-amine has a molecular weight of 313.45 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexyl-2-phenylethyl]-3-(2H-tetrazol-5-yl)propan-1-amine is sourced from PubChem (CID 164633338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).