2-[[4-(dimethylamino)phenyl]methylamino]butan-1-ol;hydrochloride

C13H23ClN2O — CID 2988960

IUPAC2-[[4-(dimethylamino)phenyl]methylamino]butan-1-ol;hydrochloride
SMILESCCC(CO)NCc1ccc(N(C)C)cc1.Cl
InChIInChI=1S/C13H22N2O.ClH/c1-4-12(10-16)14-9-11-5-7-13(8-6-11)15(2)3;/h5-8,12,14,16H,4,9-10H2,1-3H3;1H
InChIKeyJYXRPNFRKLSHQB-UHFFFAOYSA-N
MW258.79 g/mol
LogP2.03
Rot. Bonds6

About 2-[[4-(dimethylamino)phenyl]methylamino]butan-1-ol;hydrochloride

2-[[4-(dimethylamino)phenyl]methylamino]butan-1-ol;hydrochloride (PubChem CID 2988960) has the molecular formula C13H23ClN2O and a molecular weight of 258.79 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]methylamino]butan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]methylamino]butan-1-ol;hydrochloride
PubChem CID2988960
Molecular FormulaC13H23ClN2O
Molecular Weight258.79 g/mol
Exact Mass258.15
IUPAC Name2-[[4-(dimethylamino)phenyl]methylamino]butan-1-ol;hydrochloride
SMILESCCC(CO)NCc1ccc(N(C)C)cc1.Cl
InChIInChI=1S/C13H22N2O.ClH/c1-4-12(10-16)14-9-11-5-7-13(8-6-11)15(2)3;/h5-8,12,14,16H,4,9-10H2,1-3H3;1H
InChIKeyJYXRPNFRKLSHQB-UHFFFAOYSA-N
XLogP2.03
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.79
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(benzylamino)-3-[4-(dimethylamino)phenyl]propan-1-ol
CID 66523313
2-[(4-fluorophenyl)methylamino]butan-1-ol;hydrochloride
CID 17290154
(2S)-2-[[4-(dimethylamino)phenyl]methylamino]propan-1-ol
CID 93083040
2-[[4-(dimethylamino)phenyl]methylamino]propan-1-ol
CID 43499772
2-[(4-methylsulfanylphenyl)methylamino]butan-1-ol
CID 2979936
(2R)-2-[(4-phenylphenyl)methylamino]butan-1-ol
CID 834361
(2R)-2-[(4-nitrophenyl)methylamino]butan-1-ol
CID 40727263
(2S)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 23623616
(2S)-2-[(6-methyl-3-pyridinyl)methylamino]butan-1-ol
CID 104980540
2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 17292093
2,6-difluoro-4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenol
CID 103924370
2-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]phenol
CID 60657425

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)phenyl]methylamino]butan-1-ol;hydrochloride?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]methylamino]butan-1-ol;hydrochloride (CID 2988960) is 2-[[4-(dimethylamino)phenyl]methylamino]butan-1-ol;hydrochloride.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]methylamino]butan-1-ol;hydrochloride?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]methylamino]butan-1-ol;hydrochloride is CCC(CO)NCc1ccc(N(C)C)cc1.Cl.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]methylamino]butan-1-ol;hydrochloride?
The InChIKey is JYXRPNFRKLSHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O.ClH/c1-4-12(10-16)14-9-11-5-7-13(8-6-11)15(2)3;/h5-8,12,14,16H,4,9-10H2,1-3H3;1H.
What are the key properties of 2-[[4-(dimethylamino)phenyl]methylamino]butan-1-ol;hydrochloride?
2-[[4-(dimethylamino)phenyl]methylamino]butan-1-ol;hydrochloride has a molecular weight of 258.79 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]methylamino]butan-1-ol;hydrochloride is sourced from PubChem (CID 2988960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).