(1S)-1-[2-chloro-4-(dimethylamino)phenyl]pentane-1,5-diamine

C13H22ClN3 — CID 171232219

IUPAC(1S)-1-[2-chloro-4-(dimethylamino)phenyl]pentane-1,5-diamine
SMILESCN(C)c1ccc([C@@H](N)CCCCN)c(Cl)c1
InChIInChI=1S/C13H22ClN3/c1-17(2)10-6-7-11(12(14)9-10)13(16)5-3-4-8-15/h6-7,9,13H,3-5,8,15-16H2,1-2H3/t13-/m0/s1
InChIKeyZFRAYUYVEDQBQP-ZDUSSCGKSA-N
MW255.79 g/mol
LogP2.53
Rot. Bonds6

About (1S)-1-[2-chloro-4-(dimethylamino)phenyl]pentane-1,5-diamine

(1S)-1-[2-chloro-4-(dimethylamino)phenyl]pentane-1,5-diamine (PubChem CID 171232219) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is (1S)-1-[2-chloro-4-(dimethylamino)phenyl]pentane-1,5-diamine.

Molecular Properties

Compound Name(1S)-1-[2-chloro-4-(dimethylamino)phenyl]pentane-1,5-diamine
PubChem CID171232219
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC Name(1S)-1-[2-chloro-4-(dimethylamino)phenyl]pentane-1,5-diamine
SMILESCN(C)c1ccc([C@@H](N)CCCCN)c(Cl)c1
InChIInChI=1S/C13H22ClN3/c1-17(2)10-6-7-11(12(14)9-10)13(16)5-3-4-8-15/h6-7,9,13H,3-5,8,15-16H2,1-2H3/t13-/m0/s1
InChIKeyZFRAYUYVEDQBQP-ZDUSSCGKSA-N
XLogP2.53
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(1S)-1-amino-3-fluoropropyl]-3-chloro-N,N-dimethylaniline;hydrochloride
CID 171232241
(4R)-4-amino-4-[2-chloro-4-(dimethylamino)phenyl]butan-1-ol;hydrochloride
CID 171212662
2-amino-2-[2-chloro-4-(dimethylamino)phenyl]ethanol
CID 130060474
4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3-chloro-N,N-dimethylaniline;hydrochloride
CID 171212633
4-[(1R)-1-aminopent-4-enyl]-3-chloro-N,N-dimethylaniline;hydrochloride
CID 171212647
(1R)-1-(2-chloro-4-fluorophenyl)pentane-1,5-diamine
CID 171204201
4-[(1S)-1-amino-3,3,3-trifluoropropyl]-3-chloro-N,N-dimethylaniline;hydrochloride
CID 171232237
4-[(1R)-1-amino-2-cyclopropylethyl]-3-chloro-N,N-dimethylaniline
CID 171212628
methyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]propanoate
CID 171250563
(1R)-1-(2,5-dichlorophenyl)pentane-1,5-diamine
CID 171202730
4-[(1R)-1-amino-2,2,2-trifluoroethyl]-3-chloro-N,N-dimethylaniline
CID 131256078
(1R)-1-(2,4-dichlorophenyl)propane-1,3-diamine;hydrochloride
CID 171212529

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-chloro-4-(dimethylamino)phenyl]pentane-1,5-diamine?
The IUPAC name of (1S)-1-[2-chloro-4-(dimethylamino)phenyl]pentane-1,5-diamine (CID 171232219) is (1S)-1-[2-chloro-4-(dimethylamino)phenyl]pentane-1,5-diamine.
What is the SMILES notation for (1S)-1-[2-chloro-4-(dimethylamino)phenyl]pentane-1,5-diamine?
The canonical SMILES for (1S)-1-[2-chloro-4-(dimethylamino)phenyl]pentane-1,5-diamine is CN(C)c1ccc([C@@H](N)CCCCN)c(Cl)c1.
What is the InChIKey of (1S)-1-[2-chloro-4-(dimethylamino)phenyl]pentane-1,5-diamine?
The InChIKey is ZFRAYUYVEDQBQP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H22ClN3/c1-17(2)10-6-7-11(12(14)9-10)13(16)5-3-4-8-15/h6-7,9,13H,3-5,8,15-16H2,1-2H3/t13-/m0/s1.
What are the key properties of (1S)-1-[2-chloro-4-(dimethylamino)phenyl]pentane-1,5-diamine?
(1S)-1-[2-chloro-4-(dimethylamino)phenyl]pentane-1,5-diamine has a molecular weight of 255.79 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-chloro-4-(dimethylamino)phenyl]pentane-1,5-diamine is sourced from PubChem (CID 171232219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).