3-N-[(3-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine

C17H22N2 — CID 63230562

IUPAC3-N-[(3-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine
SMILESCCCN(Cc1cccc(C)c1)c1cccc(N)c1
InChIInChI=1S/C17H22N2/c1-3-10-19(17-9-5-8-16(18)12-17)13-15-7-4-6-14(2)11-15/h4-9,11-12H,3,10,13,18H2,1-2H3
InChIKeyWKYPDFSXPCZTPB-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.99
Rot. Bonds5

About 3-N-[(3-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine

3-N-[(3-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine (PubChem CID 63230562) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 3-N-[(3-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(3-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine
PubChem CID63230562
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name3-N-[(3-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine
SMILESCCCN(Cc1cccc(C)c1)c1cccc(N)c1
InChIInChI=1S/C17H22N2/c1-3-10-19(17-9-5-8-16(18)12-17)13-15-7-4-6-14(2)11-15/h4-9,11-12H,3,10,13,18H2,1-2H3
InChIKeyWKYPDFSXPCZTPB-UHFFFAOYSA-N
XLogP3.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-N-[(4-fluorophenyl)methyl]-3-N-propylbenzene-1,3-diamine
CID 55175554
3-N-[(2-chloro-4-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine
CID 106864224
3-N-ethyl-3-N-propylbenzene-1,3-diamine
CID 43268426
3-N-propyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine
CID 63230380
CID 138691667
CID 138691667
3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]aniline
CID 43383732
4-[(3-aminophenyl)methyl-propylamino]benzamide
CID 60877204
3-N-ethyl-3-N-[(5-methyl-3-pyridinyl)methyl]benzene-1,3-diamine
CID 102881529
3-N-propyl-3-N-(2-thiophen-2-ylethyl)benzene-1,3-diamine
CID 63774185
4-[(3-aminophenyl)methyl-propylamino]-2-bromobenzonitrile
CID 107281139
3-N-(3-methylsulfonylpropyl)-3-N-propylbenzene-1,3-diamine
CID 55175556
N-[(3-aminophenyl)methyl]-4,5-dimethyl-N-propyl-1,3-thiazol-2-amine
CID 65169131

Frequently Asked Questions

What is the IUPAC name of 3-N-[(3-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine?
The IUPAC name of 3-N-[(3-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine (CID 63230562) is 3-N-[(3-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(3-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[(3-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine is CCCN(Cc1cccc(C)c1)c1cccc(N)c1.
What is the InChIKey of 3-N-[(3-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine?
The InChIKey is WKYPDFSXPCZTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c1-3-10-19(17-9-5-8-16(18)12-17)13-15-7-4-6-14(2)11-15/h4-9,11-12H,3,10,13,18H2,1-2H3.
What are the key properties of 3-N-[(3-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine?
3-N-[(3-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine has a molecular weight of 254.38 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(3-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine is sourced from PubChem (CID 63230562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).