4-[(1R)-1-aminopent-4-enyl]-3-chloro-N,N-dimethylaniline;hydrochloride

C13H20Cl2N2 — CID 171212647

IUPAC4-[(1R)-1-aminopent-4-enyl]-3-chloro-N,N-dimethylaniline;hydrochloride
SMILESC=CCC[C@@H](N)c1ccc(N(C)C)cc1Cl.Cl
InChIInChI=1S/C13H19ClN2.ClH/c1-4-5-6-13(15)11-8-7-10(16(2)3)9-12(11)14;/h4,7-9,13H,1,5-6,15H2,2-3H3;1H/t13-;/m1./s1
InChIKeyQSCUKVOHEGKFCY-BTQNPOSSSA-N
MW275.22 g/mol
LogP3.79
Rot. Bonds5

About 4-[(1R)-1-aminopent-4-enyl]-3-chloro-N,N-dimethylaniline;hydrochloride

4-[(1R)-1-aminopent-4-enyl]-3-chloro-N,N-dimethylaniline;hydrochloride (PubChem CID 171212647) has the molecular formula C13H20Cl2N2 and a molecular weight of 275.22 g/mol. Its IUPAC name is 4-[(1R)-1-aminopent-4-enyl]-3-chloro-N,N-dimethylaniline;hydrochloride.

Molecular Properties

Compound Name4-[(1R)-1-aminopent-4-enyl]-3-chloro-N,N-dimethylaniline;hydrochloride
PubChem CID171212647
Molecular FormulaC13H20Cl2N2
Molecular Weight275.22 g/mol
Exact Mass274.10
IUPAC Name4-[(1R)-1-aminopent-4-enyl]-3-chloro-N,N-dimethylaniline;hydrochloride
SMILESC=CCC[C@@H](N)c1ccc(N(C)C)cc1Cl.Cl
InChIInChI=1S/C13H19ClN2.ClH/c1-4-5-6-13(15)11-8-7-10(16(2)3)9-12(11)14;/h4,7-9,13H,1,5-6,15H2,2-3H3;1H/t13-;/m1./s1
InChIKeyQSCUKVOHEGKFCY-BTQNPOSSSA-N
XLogP3.79
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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
4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3-chloro-N,N-dimethylaniline;hydrochloride
CID 171212633
(1S)-1-[2-chloro-4-(dimethylamino)phenyl]pentane-1,5-diamine
CID 171232219
2-amino-2-[2-chloro-4-(dimethylamino)phenyl]ethanol
CID 130060474
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
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-en-1-amine;hydrochloride
CID 171215162
(1R)-1-(2-bromo-4-chlorophenyl)pent-4-en-1-amine;hydrochloride
CID 171203790
methyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]propanoate
CID 171250563
(3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
CID 171250576
4-[(1R)-1-amino-2,2,2-trifluoroethyl]-3-chloro-N,N-dimethylaniline
CID 131256078

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-aminopent-4-enyl]-3-chloro-N,N-dimethylaniline;hydrochloride?
The IUPAC name of 4-[(1R)-1-aminopent-4-enyl]-3-chloro-N,N-dimethylaniline;hydrochloride (CID 171212647) is 4-[(1R)-1-aminopent-4-enyl]-3-chloro-N,N-dimethylaniline;hydrochloride.
What is the SMILES notation for 4-[(1R)-1-aminopent-4-enyl]-3-chloro-N,N-dimethylaniline;hydrochloride?
The canonical SMILES for 4-[(1R)-1-aminopent-4-enyl]-3-chloro-N,N-dimethylaniline;hydrochloride is C=CCC[C@@H](N)c1ccc(N(C)C)cc1Cl.Cl.
What is the InChIKey of 4-[(1R)-1-aminopent-4-enyl]-3-chloro-N,N-dimethylaniline;hydrochloride?
The InChIKey is QSCUKVOHEGKFCY-BTQNPOSSSA-N. The full InChI is InChI=1S/C13H19ClN2.ClH/c1-4-5-6-13(15)11-8-7-10(16(2)3)9-12(11)14;/h4,7-9,13H,1,5-6,15H2,2-3H3;1H/t13-;/m1./s1.
What are the key properties of 4-[(1R)-1-aminopent-4-enyl]-3-chloro-N,N-dimethylaniline;hydrochloride?
4-[(1R)-1-aminopent-4-enyl]-3-chloro-N,N-dimethylaniline;hydrochloride has a molecular weight of 275.22 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-aminopent-4-enyl]-3-chloro-N,N-dimethylaniline;hydrochloride is sourced from PubChem (CID 171212647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).