N-[[4-(4-benzylpiperazin-1-yl)-2-methylphenyl]methyl]cyclopropanamine

C22H29N3 — CID 113228612

IUPACN-[[4-(4-benzylpiperazin-1-yl)-2-methylphenyl]methyl]cyclopropanamine
SMILESCc1cc(N2CCN(Cc3ccccc3)CC2)ccc1CNC1CC1
InChIInChI=1S/C22H29N3/c1-18-15-22(10-7-20(18)16-23-21-8-9-21)25-13-11-24(12-14-25)17-19-5-3-2-4-6-19/h2-7,10,15,21,23H,8-9,11-14,16-17H2,1H3
InChIKeyYTNJOEDYLAZQSQ-UHFFFAOYSA-N
MW335.50 g/mol
LogP3.57
Rot. Bonds6

About N-[[4-(4-benzylpiperazin-1-yl)-2-methylphenyl]methyl]cyclopropanamine

N-[[4-(4-benzylpiperazin-1-yl)-2-methylphenyl]methyl]cyclopropanamine (PubChem CID 113228612) has the molecular formula C22H29N3 and a molecular weight of 335.50 g/mol. Its IUPAC name is N-[[4-(4-benzylpiperazin-1-yl)-2-methylphenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-(4-benzylpiperazin-1-yl)-2-methylphenyl]methyl]cyclopropanamine
PubChem CID113228612
Molecular FormulaC22H29N3
Molecular Weight335.50 g/mol
Exact Mass335.24
IUPAC NameN-[[4-(4-benzylpiperazin-1-yl)-2-methylphenyl]methyl]cyclopropanamine
SMILESCc1cc(N2CCN(Cc3ccccc3)CC2)ccc1CNC1CC1
InChIInChI=1S/C22H29N3/c1-18-15-22(10-7-20(18)16-23-21-8-9-21)25-13-11-24(12-14-25)17-19-5-3-2-4-6-19/h2-7,10,15,21,23H,8-9,11-14,16-17H2,1H3
InChIKeyYTNJOEDYLAZQSQ-UHFFFAOYSA-N
XLogP3.57
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 53.57
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-(3,4-dimethylpiperazin-1-yl)-2-methylphenyl]methyl]cyclopropanamine
CID 63633586
4-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-1-methylpiperazin-2-one
CID 64694312
N-[[4-(3,5-dimethylpiperidin-1-yl)-2-methylphenyl]methyl]cyclopropanamine
CID 62136029
N-[[4-(4-benzylpiperazin-1-yl)-2-chlorophenyl]methyl]propan-1-amine
CID 114064588
4-[[(1-benzylpiperidin-4-yl)amino]methyl]benzene-1,3-diol
CID 83453608
4-(4-benzylpiperazin-1-yl)-2-ethyl-6-methylaniline
CID 91671895
1-benzyl-N-[(2-bromophenyl)methyl]piperidin-4-amine
CID 23738592
1-[4-(4-cyclopropylpiperazin-1-yl)-2-methylphenyl]-N-methylmethanamine
CID 62136233
2-(4-benzylpiperazin-1-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]acetamide
CID 30863495
1-benzyl-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methyl]piperidin-4-amine
CID 4848760
N-[[4-(2-ethylazepan-1-yl)-2-methylphenyl]methyl]cyclopropanamine
CID 104690769
1-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]propan-2-amine
CID 113242044

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-benzylpiperazin-1-yl)-2-methylphenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-(4-benzylpiperazin-1-yl)-2-methylphenyl]methyl]cyclopropanamine (CID 113228612) is N-[[4-(4-benzylpiperazin-1-yl)-2-methylphenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-(4-benzylpiperazin-1-yl)-2-methylphenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-(4-benzylpiperazin-1-yl)-2-methylphenyl]methyl]cyclopropanamine is Cc1cc(N2CCN(Cc3ccccc3)CC2)ccc1CNC1CC1.
What is the InChIKey of N-[[4-(4-benzylpiperazin-1-yl)-2-methylphenyl]methyl]cyclopropanamine?
The InChIKey is YTNJOEDYLAZQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3/c1-18-15-22(10-7-20(18)16-23-21-8-9-21)25-13-11-24(12-14-25)17-19-5-3-2-4-6-19/h2-7,10,15,21,23H,8-9,11-14,16-17H2,1H3.
What are the key properties of N-[[4-(4-benzylpiperazin-1-yl)-2-methylphenyl]methyl]cyclopropanamine?
N-[[4-(4-benzylpiperazin-1-yl)-2-methylphenyl]methyl]cyclopropanamine has a molecular weight of 335.50 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-benzylpiperazin-1-yl)-2-methylphenyl]methyl]cyclopropanamine is sourced from PubChem (CID 113228612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).