5-methyl-3-N-[(4-propan-2-ylphenyl)methyl]benzene-1,3-diamine

C17H22N2 — CID 112647602

IUPAC5-methyl-3-N-[(4-propan-2-ylphenyl)methyl]benzene-1,3-diamine
SMILESCc1cc(N)cc(NCc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C17H22N2/c1-12(2)15-6-4-14(5-7-15)11-19-17-9-13(3)8-16(18)10-17/h4-10,12,19H,11,18H2,1-3H3
InChIKeyHRRMRSQKNJHYPW-UHFFFAOYSA-N
MW254.38 g/mol
LogP4.31
Rot. Bonds4

About 5-methyl-3-N-[(4-propan-2-ylphenyl)methyl]benzene-1,3-diamine

5-methyl-3-N-[(4-propan-2-ylphenyl)methyl]benzene-1,3-diamine (PubChem CID 112647602) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 5-methyl-3-N-[(4-propan-2-ylphenyl)methyl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-methyl-3-N-[(4-propan-2-ylphenyl)methyl]benzene-1,3-diamine
PubChem CID112647602
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name5-methyl-3-N-[(4-propan-2-ylphenyl)methyl]benzene-1,3-diamine
SMILESCc1cc(N)cc(NCc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C17H22N2/c1-12(2)15-6-4-14(5-7-15)11-19-17-9-13(3)8-16(18)10-17/h4-10,12,19H,11,18H2,1-3H3
InChIKeyHRRMRSQKNJHYPW-UHFFFAOYSA-N
XLogP4.31
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3,5-dimethyl-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 107571843
N-[[4-(difluoromethyl)phenyl]methyl]-3,5-dimethylaniline
CID 115523457
3-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzene-1,3-diamine
CID 112647695
2-[4-[(3,5-dimethylanilino)methyl]phenyl]propanoic acid
CID 103235711
4-[[(4-propan-2-ylphenyl)methylamino]methyl]aniline
CID 115212458
1-[2-amino-5-[(4-propan-2-ylphenyl)methylamino]phenyl]ethanone
CID 104612656
5-methyl-3-N-(2-phenylpropyl)benzene-1,3-diamine
CID 113430182
5-methyl-N-[(4-propan-2-ylphenyl)methyl]pyrimidin-2-amine
CID 63208033
N-[(4-propan-2-ylphenyl)methyl]thiophen-3-amine
CID 66353002
4-(3-amino-5-methylanilino)butan-2-ol
CID 112647909
3-(3,5-dimethylanilino)-N-(4-propan-2-ylphenyl)propanamide
CID 109035687
4-chloro-2-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
CID 11254350

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-N-[(4-propan-2-ylphenyl)methyl]benzene-1,3-diamine?
The IUPAC name of 5-methyl-3-N-[(4-propan-2-ylphenyl)methyl]benzene-1,3-diamine (CID 112647602) is 5-methyl-3-N-[(4-propan-2-ylphenyl)methyl]benzene-1,3-diamine.
What is the SMILES notation for 5-methyl-3-N-[(4-propan-2-ylphenyl)methyl]benzene-1,3-diamine?
The canonical SMILES for 5-methyl-3-N-[(4-propan-2-ylphenyl)methyl]benzene-1,3-diamine is Cc1cc(N)cc(NCc2ccc(C(C)C)cc2)c1.
What is the InChIKey of 5-methyl-3-N-[(4-propan-2-ylphenyl)methyl]benzene-1,3-diamine?
The InChIKey is HRRMRSQKNJHYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c1-12(2)15-6-4-14(5-7-15)11-19-17-9-13(3)8-16(18)10-17/h4-10,12,19H,11,18H2,1-3H3.
What are the key properties of 5-methyl-3-N-[(4-propan-2-ylphenyl)methyl]benzene-1,3-diamine?
5-methyl-3-N-[(4-propan-2-ylphenyl)methyl]benzene-1,3-diamine has a molecular weight of 254.38 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-N-[(4-propan-2-ylphenyl)methyl]benzene-1,3-diamine is sourced from PubChem (CID 112647602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).