1-[1-[(2-amino-3-chlorophenyl)methylamino]-2-methylpropan-2-yl]-N,N-dimethylpiperidin-4-amine

C18H31ClN4 — CID 136558605

IUPAC1-[1-[(2-amino-3-chlorophenyl)methylamino]-2-methylpropan-2-yl]-N,N-dimethylpiperidin-4-amine
SMILESCN(C)C1CCN(C(C)(C)CNCc2cccc(Cl)c2N)CC1
InChIInChI=1S/C18H31ClN4/c1-18(2,23-10-8-15(9-11-23)22(3)4)13-21-12-14-6-5-7-16(19)17(14)20/h5-7,15,21H,8-13,20H2,1-4H3
InChIKeyPKVDYHIXJMQGNI-UHFFFAOYSA-N
MW338.93 g/mol
LogP2.82
Rot. Bonds6

About 1-[1-[(2-amino-3-chlorophenyl)methylamino]-2-methylpropan-2-yl]-N,N-dimethylpiperidin-4-amine

1-[1-[(2-amino-3-chlorophenyl)methylamino]-2-methylpropan-2-yl]-N,N-dimethylpiperidin-4-amine (PubChem CID 136558605) has the molecular formula C18H31ClN4 and a molecular weight of 338.93 g/mol. Its IUPAC name is 1-[1-[(2-amino-3-chlorophenyl)methylamino]-2-methylpropan-2-yl]-N,N-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-[1-[(2-amino-3-chlorophenyl)methylamino]-2-methylpropan-2-yl]-N,N-dimethylpiperidin-4-amine
PubChem CID136558605
Molecular FormulaC18H31ClN4
Molecular Weight338.93 g/mol
Exact Mass338.22
IUPAC Name1-[1-[(2-amino-3-chlorophenyl)methylamino]-2-methylpropan-2-yl]-N,N-dimethylpiperidin-4-amine
SMILESCN(C)C1CCN(C(C)(C)CNCc2cccc(Cl)c2N)CC1
InChIInChI=1S/C18H31ClN4/c1-18(2,23-10-8-15(9-11-23)22(3)4)13-21-12-14-6-5-7-16(19)17(14)20/h5-7,15,21H,8-13,20H2,1-4H3
InChIKeyPKVDYHIXJMQGNI-UHFFFAOYSA-N
XLogP2.82
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.93
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-amino-3-chlorophenyl)methylamino]-2-methylpropan-2-yl]-N,N-dimethylpiperidin-4-amine?
The IUPAC name of 1-[1-[(2-amino-3-chlorophenyl)methylamino]-2-methylpropan-2-yl]-N,N-dimethylpiperidin-4-amine (CID 136558605) is 1-[1-[(2-amino-3-chlorophenyl)methylamino]-2-methylpropan-2-yl]-N,N-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-[1-[(2-amino-3-chlorophenyl)methylamino]-2-methylpropan-2-yl]-N,N-dimethylpiperidin-4-amine?
The canonical SMILES for 1-[1-[(2-amino-3-chlorophenyl)methylamino]-2-methylpropan-2-yl]-N,N-dimethylpiperidin-4-amine is CN(C)C1CCN(C(C)(C)CNCc2cccc(Cl)c2N)CC1.
What is the InChIKey of 1-[1-[(2-amino-3-chlorophenyl)methylamino]-2-methylpropan-2-yl]-N,N-dimethylpiperidin-4-amine?
The InChIKey is PKVDYHIXJMQGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN4/c1-18(2,23-10-8-15(9-11-23)22(3)4)13-21-12-14-6-5-7-16(19)17(14)20/h5-7,15,21H,8-13,20H2,1-4H3.
What are the key properties of 1-[1-[(2-amino-3-chlorophenyl)methylamino]-2-methylpropan-2-yl]-N,N-dimethylpiperidin-4-amine?
1-[1-[(2-amino-3-chlorophenyl)methylamino]-2-methylpropan-2-yl]-N,N-dimethylpiperidin-4-amine has a molecular weight of 338.93 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-amino-3-chlorophenyl)methylamino]-2-methylpropan-2-yl]-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 136558605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).