(2S,3S)-3-azido-1-phenylheptan-2-amine;hydrochloride

C13H21ClN4 — CID 140515436

IUPAC(2S,3S)-3-azido-1-phenylheptan-2-amine;hydrochloride
SMILESCCCC[C@H](N=[N+]=[N-])[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C13H20N4.ClH/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;1H/t12-,13-;/m0./s1
InChIKeyJHNSUJKZEFJSHK-QNTKWALQSA-N
MW268.79 g/mol
LogP3.85
Rot. Bonds7

About (2S,3S)-3-azido-1-phenylheptan-2-amine;hydrochloride

(2S,3S)-3-azido-1-phenylheptan-2-amine;hydrochloride (PubChem CID 140515436) has the molecular formula C13H21ClN4 and a molecular weight of 268.79 g/mol. Its IUPAC name is (2S,3S)-3-azido-1-phenylheptan-2-amine;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-3-azido-1-phenylheptan-2-amine;hydrochloride
PubChem CID140515436
Molecular FormulaC13H21ClN4
Molecular Weight268.79 g/mol
Exact Mass268.15
IUPAC Name(2S,3S)-3-azido-1-phenylheptan-2-amine;hydrochloride
SMILESCCCC[C@H](N=[N+]=[N-])[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C13H20N4.ClH/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;1H/t12-,13-;/m0./s1
InChIKeyJHNSUJKZEFJSHK-QNTKWALQSA-N
XLogP3.85
TPSA74.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 53.85
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

(3S)-3-azido-1-phenylheptan-2-amine
CID 90048248
(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
3-benzyl-2-methylheptan-2-amine;hydrochloride
CID 173427146
dibenzyl(didecyl)phosphanium
CID 69307785
dibenzyl(dipentyl)phosphanium chloride
CID 69306220
dibenzyl(didodecyl)phosphanium bromide
CID 69306465
1-phenyloctan-4-amine
CID 79413314
5-benzyl-4-propylnonan-4-amine;hydrochloride
CID 173427101
(2R)-3-methyl-1-phenylbutan-2-amine
CID 11390020
(3S,4S,5R)-3-azido-5-phenylmethoxynonadecan-4-ol
CID 121337238

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-azido-1-phenylheptan-2-amine;hydrochloride?
The IUPAC name of (2S,3S)-3-azido-1-phenylheptan-2-amine;hydrochloride (CID 140515436) is (2S,3S)-3-azido-1-phenylheptan-2-amine;hydrochloride.
What is the SMILES notation for (2S,3S)-3-azido-1-phenylheptan-2-amine;hydrochloride?
The canonical SMILES for (2S,3S)-3-azido-1-phenylheptan-2-amine;hydrochloride is CCCC[C@H](N=[N+]=[N-])[C@@H](N)Cc1ccccc1.Cl.
What is the InChIKey of (2S,3S)-3-azido-1-phenylheptan-2-amine;hydrochloride?
The InChIKey is JHNSUJKZEFJSHK-QNTKWALQSA-N. The full InChI is InChI=1S/C13H20N4.ClH/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;1H/t12-,13-;/m0./s1.
What are the key properties of (2S,3S)-3-azido-1-phenylheptan-2-amine;hydrochloride?
(2S,3S)-3-azido-1-phenylheptan-2-amine;hydrochloride has a molecular weight of 268.79 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-azido-1-phenylheptan-2-amine;hydrochloride is sourced from PubChem (CID 140515436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).