(3S)-1-(4-heptoxyphenyl)-3-methyl-5-(2H-tetrazol-5-yl)pentan-3-amine

C20H33N5O — CID 46881877

IUPAC(3S)-1-(4-heptoxyphenyl)-3-methyl-5-(2H-tetrazol-5-yl)pentan-3-amine
SMILESCCCCCCCOc1ccc(CC[C@](C)(N)CCc2nn[nH]n2)cc1
InChIInChI=1S/C20H33N5O/c1-3-4-5-6-7-16-26-18-10-8-17(9-11-18)12-14-20(2,21)15-13-19-22-24-25-23-19/h8-11H,3-7,12-16,21H2,1-2H3,(H,22,23,24,25)/t20-/m0/s1
InChIKeyJOAQPIKVUDKYHT-FQEVSTJZSA-N
MW359.52 g/mol
LogP3.83
Rot. Bonds13

About (3S)-1-(4-heptoxyphenyl)-3-methyl-5-(2H-tetrazol-5-yl)pentan-3-amine

(3S)-1-(4-heptoxyphenyl)-3-methyl-5-(2H-tetrazol-5-yl)pentan-3-amine (PubChem CID 46881877) has the molecular formula C20H33N5O and a molecular weight of 359.52 g/mol. Its IUPAC name is (3S)-1-(4-heptoxyphenyl)-3-methyl-5-(2H-tetrazol-5-yl)pentan-3-amine.

Molecular Properties

Compound Name(3S)-1-(4-heptoxyphenyl)-3-methyl-5-(2H-tetrazol-5-yl)pentan-3-amine
PubChem CID46881877
Molecular FormulaC20H33N5O
Molecular Weight359.52 g/mol
Exact Mass359.27
IUPAC Name(3S)-1-(4-heptoxyphenyl)-3-methyl-5-(2H-tetrazol-5-yl)pentan-3-amine
SMILESCCCCCCCOc1ccc(CC[C@](C)(N)CCc2nn[nH]n2)cc1
InChIInChI=1S/C20H33N5O/c1-3-4-5-6-7-16-26-18-10-8-17(9-11-18)12-14-20(2,21)15-13-19-22-24-25-23-19/h8-11H,3-7,12-16,21H2,1-2H3,(H,22,23,24,25)/t20-/m0/s1
InChIKeyJOAQPIKVUDKYHT-FQEVSTJZSA-N
XLogP3.83
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (3S)-1-(4-heptoxyphenyl)-3-methyl-5-(2H-tetrazol-5-yl)pentan-3-amine?
The IUPAC name of (3S)-1-(4-heptoxyphenyl)-3-methyl-5-(2H-tetrazol-5-yl)pentan-3-amine (CID 46881877) is (3S)-1-(4-heptoxyphenyl)-3-methyl-5-(2H-tetrazol-5-yl)pentan-3-amine.
What is the SMILES notation for (3S)-1-(4-heptoxyphenyl)-3-methyl-5-(2H-tetrazol-5-yl)pentan-3-amine?
The canonical SMILES for (3S)-1-(4-heptoxyphenyl)-3-methyl-5-(2H-tetrazol-5-yl)pentan-3-amine is CCCCCCCOc1ccc(CC[C@](C)(N)CCc2nn[nH]n2)cc1.
What is the InChIKey of (3S)-1-(4-heptoxyphenyl)-3-methyl-5-(2H-tetrazol-5-yl)pentan-3-amine?
The InChIKey is JOAQPIKVUDKYHT-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H33N5O/c1-3-4-5-6-7-16-26-18-10-8-17(9-11-18)12-14-20(2,21)15-13-19-22-24-25-23-19/h8-11H,3-7,12-16,21H2,1-2H3,(H,22,23,24,25)/t20-/m0/s1.
What are the key properties of (3S)-1-(4-heptoxyphenyl)-3-methyl-5-(2H-tetrazol-5-yl)pentan-3-amine?
(3S)-1-(4-heptoxyphenyl)-3-methyl-5-(2H-tetrazol-5-yl)pentan-3-amine has a molecular weight of 359.52 g/mol, XLogP of 3.83, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-heptoxyphenyl)-3-methyl-5-(2H-tetrazol-5-yl)pentan-3-amine is sourced from PubChem (CID 46881877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).