4-N-benzyl-2-methyl-4-N-propylbenzene-1,4-diamine

C17H22N2 — CID 43587676

IUPAC4-N-benzyl-2-methyl-4-N-propylbenzene-1,4-diamine
SMILESCCCN(Cc1ccccc1)c1ccc(N)c(C)c1
InChIInChI=1S/C17H22N2/c1-3-11-19(13-15-7-5-4-6-8-15)16-9-10-17(18)14(2)12-16/h4-10,12H,3,11,13,18H2,1-2H3
InChIKeyBLVVVWAZNBHKRW-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.99
Rot. Bonds5

About 4-N-benzyl-2-methyl-4-N-propylbenzene-1,4-diamine

4-N-benzyl-2-methyl-4-N-propylbenzene-1,4-diamine (PubChem CID 43587676) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 4-N-benzyl-2-methyl-4-N-propylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-2-methyl-4-N-propylbenzene-1,4-diamine
PubChem CID43587676
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name4-N-benzyl-2-methyl-4-N-propylbenzene-1,4-diamine
SMILESCCCN(Cc1ccccc1)c1ccc(N)c(C)c1
InChIInChI=1S/C17H22N2/c1-3-11-19(13-15-7-5-4-6-8-15)16-9-10-17(18)14(2)12-16/h4-10,12H,3,11,13,18H2,1-2H3
InChIKeyBLVVVWAZNBHKRW-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-propylaniline
CID 14671265
4-N-(cyclopropylmethyl)-2-methyl-4-N-propylbenzene-1,4-diamine
CID 43587994
4-[(N-ethylanilino)methyl]-2-methylaniline
CID 28599045
2-amino-5-(dibenzylamino)benzoic acid
CID 91288703
methyl 2-amino-5-[benzyl(ethyl)amino]benzoate
CID 61307302
N'-benzyl-N'-(3-chloro-4-methylphenyl)ethane-1,2-diamine
CID 39373844
3-N-[(3-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine
CID 63230562
N-benzyl-N-ethyl-4-(ethylaminomethyl)-3-methylaniline
CID 62135526
3-N-[(4-fluorophenyl)methyl]-3-N-propylbenzene-1,3-diamine
CID 55175554
4-N-[4-(4-amino-N-(4-amino-3-methylphenyl)-3-methylanilino)phenyl]-4-N-(4-amino-3-methylphenyl)-2-methylbenzene-1,4-diamine
CID 89352513
2-N-benzyl-3-bromo-2-N-propylpyridine-2,5-diamine
CID 79531545
2-amino-5-[benzyl(2-hydroxyethyl)amino]benzonitrile
CID 115499378

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-methyl-4-N-propylbenzene-1,4-diamine?
The IUPAC name of 4-N-benzyl-2-methyl-4-N-propylbenzene-1,4-diamine (CID 43587676) is 4-N-benzyl-2-methyl-4-N-propylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-benzyl-2-methyl-4-N-propylbenzene-1,4-diamine?
The canonical SMILES for 4-N-benzyl-2-methyl-4-N-propylbenzene-1,4-diamine is CCCN(Cc1ccccc1)c1ccc(N)c(C)c1.
What is the InChIKey of 4-N-benzyl-2-methyl-4-N-propylbenzene-1,4-diamine?
The InChIKey is BLVVVWAZNBHKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c1-3-11-19(13-15-7-5-4-6-8-15)16-9-10-17(18)14(2)12-16/h4-10,12H,3,11,13,18H2,1-2H3.
What are the key properties of 4-N-benzyl-2-methyl-4-N-propylbenzene-1,4-diamine?
4-N-benzyl-2-methyl-4-N-propylbenzene-1,4-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 4-N-benzyl-2-methyl-4-N-propylbenzene-1,4-diamine is sourced from PubChem (CID 43587676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).