(3S)-3-azido-1-phenylheptan-2-amine

C13H20N4 — CID 90048248

IUPAC(3S)-3-azido-1-phenylheptan-2-amine
SMILESCCCC[C@H](N=[N+]=[N-])C(N)Cc1ccccc1
InChIInChI=1S/C13H20N4/c1-2-3-9-13(16-17-15)12(14)10-11-7-5-4-6-8-11/h4-8,12-13H,2-3,9-10,14H2,1H3/t12?,13-/m0/s1
InChIKeyFWCZCUHLTYCXSP-ABLWVSNPSA-N
MW232.33 g/mol
LogP3.43
Rot. Bonds7

About (3S)-3-azido-1-phenylheptan-2-amine

(3S)-3-azido-1-phenylheptan-2-amine (PubChem CID 90048248) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is (3S)-3-azido-1-phenylheptan-2-amine.

Molecular Properties

Compound Name(3S)-3-azido-1-phenylheptan-2-amine
PubChem CID90048248
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Name(3S)-3-azido-1-phenylheptan-2-amine
SMILESCCCC[C@H](N=[N+]=[N-])C(N)Cc1ccccc1
InChIInChI=1S/C13H20N4/c1-2-3-9-13(16-17-15)12(14)10-11-7-5-4-6-8-11/h4-8,12-13H,2-3,9-10,14H2,1H3/t12?,13-/m0/s1
InChIKeyFWCZCUHLTYCXSP-ABLWVSNPSA-N
XLogP3.43
TPSA74.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-azido-1-phenylheptan-2-amine;hydrochloride
CID 140515436
(2S,3R)-3-azido-1-phenyl-4-propoxybutan-2-amine
CID 90871516
(2-azido-3,3-difluoropropyl)benzene
CID 151138482
(2S,3R)-2-amino-1-phenyloctadecan-3-ol
CID 118735812
dibenzyl(didecyl)phosphanium
CID 69307785
dibenzyl(dipentyl)phosphanium chloride
CID 69306220
dibenzyl(didodecyl)phosphanium bromide
CID 69306465
1-phenyloctan-4-amine
CID 79413314
(2R)-3-methyl-1-phenylbutan-2-amine
CID 11390020
(3S,4S,5R)-3-azido-5-phenylmethoxynonadecan-4-ol
CID 121337238
dibenzyl-hexyl-propylphosphanium
CID 175204053
[(2S)-2-azido-3-iodopropyl]benzene
CID 102473029

Frequently Asked Questions

What is the IUPAC name of (3S)-3-azido-1-phenylheptan-2-amine?
The IUPAC name of (3S)-3-azido-1-phenylheptan-2-amine (CID 90048248) is (3S)-3-azido-1-phenylheptan-2-amine.
What is the SMILES notation for (3S)-3-azido-1-phenylheptan-2-amine?
The canonical SMILES for (3S)-3-azido-1-phenylheptan-2-amine is CCCC[C@H](N=[N+]=[N-])C(N)Cc1ccccc1.
What is the InChIKey of (3S)-3-azido-1-phenylheptan-2-amine?
The InChIKey is FWCZCUHLTYCXSP-ABLWVSNPSA-N. The full InChI is InChI=1S/C13H20N4/c1-2-3-9-13(16-17-15)12(14)10-11-7-5-4-6-8-11/h4-8,12-13H,2-3,9-10,14H2,1H3/t12?,13-/m0/s1.
What are the key properties of (3S)-3-azido-1-phenylheptan-2-amine?
(3S)-3-azido-1-phenylheptan-2-amine has a molecular weight of 232.33 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-azido-1-phenylheptan-2-amine is sourced from PubChem (CID 90048248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).