2-methyl-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]propan-1-amine

C21H29N3 — CID 112722137

IUPAC2-methyl-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]propan-1-amine
SMILESCC(C)CNCc1ccc(N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C21H29N3/c1-18(2)16-22-17-19-8-10-21(11-9-19)24-14-12-23(13-15-24)20-6-4-3-5-7-20/h3-11,18,22H,12-17H2,1-2H3
InChIKeyKYLPOOVERJMGIO-UHFFFAOYSA-N
MW323.48 g/mol
LogP3.76
Rot. Bonds6

About 2-methyl-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]propan-1-amine

2-methyl-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]propan-1-amine (PubChem CID 112722137) has the molecular formula C21H29N3 and a molecular weight of 323.48 g/mol. Its IUPAC name is 2-methyl-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]propan-1-amine
PubChem CID112722137
Molecular FormulaC21H29N3
Molecular Weight323.48 g/mol
Exact Mass323.24
IUPAC Name2-methyl-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]propan-1-amine
SMILESCC(C)CNCc1ccc(N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C21H29N3/c1-18(2)16-22-17-19-8-10-21(11-9-19)24-14-12-23(13-15-24)20-6-4-3-5-7-20/h3-11,18,22H,12-17H2,1-2H3
InChIKeyKYLPOOVERJMGIO-UHFFFAOYSA-N
XLogP3.76
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
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

N-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 63059986
N,N-dimethyl-1-[4-[(2-methylpropylamino)methyl]phenyl]piperidin-4-amine
CID 63059689
N-benzyl-2-methylpropan-1-amine;ethane
CID 142079167
N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 107457020
3-methyl-1-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol
CID 115630567
(2R)-N-benzyl-2-(4-phenylpiperazin-1-yl)butane-1,4-diamine
CID 101335310
N-[(4-ethenylphenyl)methyl]-2-methylpropan-1-amine
CID 90317414
1-phenyl-4-[4-[1-[4-[2-[4-(4-phenylpiperazin-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]piperazine
CID 70673095
N-[[4-(3-methoxy-3-methylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 107393813
3-methyl-1-[(4-morpholin-4-ylphenyl)methylamino]butan-2-ol
CID 111422027
2-methyl-3-[(4-morpholin-4-ylphenyl)methylamino]propanenitrile
CID 55101596
4-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pentan-1-amine
CID 54913869

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]propan-1-amine (CID 112722137) is 2-methyl-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]propan-1-amine is CC(C)CNCc1ccc(N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 2-methyl-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]propan-1-amine?
The InChIKey is KYLPOOVERJMGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3/c1-18(2)16-22-17-19-8-10-21(11-9-19)24-14-12-23(13-15-24)20-6-4-3-5-7-20/h3-11,18,22H,12-17H2,1-2H3.
What are the key properties of 2-methyl-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]propan-1-amine?
2-methyl-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]propan-1-amine has a molecular weight of 323.48 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 112722137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).