(1S)-1-(5-chloro-2-nitrophenyl)pentane-1,5-diamine;hydrochloride

C11H17Cl2N3O2 — CID 171225953

IUPAC(1S)-1-(5-chloro-2-nitrophenyl)pentane-1,5-diamine;hydrochloride
SMILESCl.NCCCC[C@H](N)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16ClN3O2.ClH/c12-8-4-5-11(15(16)17)9(7-8)10(14)3-1-2-6-13;/h4-5,7,10H,1-3,6,13-14H2;1H/t10-;/m0./s1
InChIKeyHULZUAPEHPZBCT-PPHPATTJSA-N
MW294.18 g/mol
LogP2.80
Rot. Bonds6

About (1S)-1-(5-chloro-2-nitrophenyl)pentane-1,5-diamine;hydrochloride

(1S)-1-(5-chloro-2-nitrophenyl)pentane-1,5-diamine;hydrochloride (PubChem CID 171225953) has the molecular formula C11H17Cl2N3O2 and a molecular weight of 294.18 g/mol. Its IUPAC name is (1S)-1-(5-chloro-2-nitrophenyl)pentane-1,5-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(5-chloro-2-nitrophenyl)pentane-1,5-diamine;hydrochloride
PubChem CID171225953
Molecular FormulaC11H17Cl2N3O2
Molecular Weight294.18 g/mol
Exact Mass293.07
IUPAC Name(1S)-1-(5-chloro-2-nitrophenyl)pentane-1,5-diamine;hydrochloride
SMILESCl.NCCCC[C@H](N)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16ClN3O2.ClH/c12-8-4-5-11(15(16)17)9(7-8)10(14)3-1-2-6-13;/h4-5,7,10H,1-3,6,13-14H2;1H/t10-;/m0./s1
InChIKeyHULZUAPEHPZBCT-PPHPATTJSA-N
XLogP2.80
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(5-chloro-2-nitrophenyl)pentan-1-amine
CID 171206387
(4S)-4-amino-4-(5-chloro-2-nitrophenyl)butan-1-ol
CID 171225999
(1R)-1-(5-fluoro-2-nitrophenyl)pentane-1,5-diamine
CID 171205999
(1R)-1-(5-chloro-2-nitrophenyl)pent-4-en-1-amine;hydrochloride
CID 171206412
(1R)-1-(2-nitrophenyl)butane-1,4-diamine
CID 171198283
(1R)-1-(5-chloro-2-nitrophenyl)-3-methylbut-3-en-1-amine
CID 171206413
(1R)-1-(2,5-dichlorophenyl)pentane-1,5-diamine
CID 171202730
(1R)-1-(4-fluoro-2-nitrophenyl)pentane-1,5-diamine
CID 171206054
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)propan-2-ol;hydrochloride
CID 171268542
(1S)-1-(2-nitrophenyl)propane-1,3-diamine;hydrochloride
CID 171217794
2-[(1S)-1,5-diaminopentyl]-4-nitrophenol;hydrochloride
CID 171217251
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)butan-2-ol
CID 171268543

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-chloro-2-nitrophenyl)pentane-1,5-diamine;hydrochloride?
The IUPAC name of (1S)-1-(5-chloro-2-nitrophenyl)pentane-1,5-diamine;hydrochloride (CID 171225953) is (1S)-1-(5-chloro-2-nitrophenyl)pentane-1,5-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-(5-chloro-2-nitrophenyl)pentane-1,5-diamine;hydrochloride?
The canonical SMILES for (1S)-1-(5-chloro-2-nitrophenyl)pentane-1,5-diamine;hydrochloride is Cl.NCCCC[C@H](N)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of (1S)-1-(5-chloro-2-nitrophenyl)pentane-1,5-diamine;hydrochloride?
The InChIKey is HULZUAPEHPZBCT-PPHPATTJSA-N. The full InChI is InChI=1S/C11H16ClN3O2.ClH/c12-8-4-5-11(15(16)17)9(7-8)10(14)3-1-2-6-13;/h4-5,7,10H,1-3,6,13-14H2;1H/t10-;/m0./s1.
What are the key properties of (1S)-1-(5-chloro-2-nitrophenyl)pentane-1,5-diamine;hydrochloride?
(1S)-1-(5-chloro-2-nitrophenyl)pentane-1,5-diamine;hydrochloride has a molecular weight of 294.18 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-chloro-2-nitrophenyl)pentane-1,5-diamine;hydrochloride is sourced from PubChem (CID 171225953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).