3-N-benzyl-2-methyl-3-N-propan-2-ylbenzene-1,3-diamine

C17H22N2 — CID 63075720

IUPAC3-N-benzyl-2-methyl-3-N-propan-2-ylbenzene-1,3-diamine
SMILESCc1c(N)cccc1N(Cc1ccccc1)C(C)C
InChIInChI=1S/C17H22N2/c1-13(2)19(12-15-8-5-4-6-9-15)17-11-7-10-16(18)14(17)3/h4-11,13H,12,18H2,1-3H3
InChIKeyKSXCRJQYUVDIAN-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.99
Rot. Bonds4

About 3-N-benzyl-2-methyl-3-N-propan-2-ylbenzene-1,3-diamine

3-N-benzyl-2-methyl-3-N-propan-2-ylbenzene-1,3-diamine (PubChem CID 63075720) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 3-N-benzyl-2-methyl-3-N-propan-2-ylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-benzyl-2-methyl-3-N-propan-2-ylbenzene-1,3-diamine
PubChem CID63075720
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name3-N-benzyl-2-methyl-3-N-propan-2-ylbenzene-1,3-diamine
SMILESCc1c(N)cccc1N(Cc1ccccc1)C(C)C
InChIInChI=1S/C17H22N2/c1-13(2)19(12-15-8-5-4-6-9-15)17-11-7-10-16(18)14(17)3/h4-11,13H,12,18H2,1-3H3
InChIKeyKSXCRJQYUVDIAN-UHFFFAOYSA-N
XLogP3.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

2-methyl-3-N-(2-methylpropyl)-3-N-propan-2-ylbenzene-1,3-diamine
CID 63063428
1-N-benzyl-3-chloro-1-N-propan-2-ylbenzene-1,2-diamine
CID 104833916
2-(aminomethyl)-N-benzyl-3-fluoro-N-propan-2-ylaniline
CID 79515468
3-(3-amino-2-methyl-N-propan-2-ylanilino)propanenitrile
CID 63063256
2-[benzyl(propan-2-yl)amino]benzonitrile
CID 29273370
2-N-benzyl-4-fluoro-5-iodo-2-N-propan-2-ylbenzene-1,2-diamine
CID 66102006
2-(2-aminoethyl)-N-benzyl-3-chloro-N-propan-2-ylaniline
CID 63784223
N-benzyl-2-(ethylaminomethyl)-N-propan-2-ylaniline
CID 43280633
N-benzyl-3-fluoro-2-nitro-N-propan-2-ylaniline
CID 62665423
2-N-benzyl-6-chloro-2-N-propan-2-ylpyridine-2,3-diamine
CID 115473540
2-N-benzyl-2-N-propan-2-ylpyrimidine-2,5-diamine
CID 61145774
2-N,2-N-dibenzylbenzene-1,2-diamine
CID 23459358

Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-2-methyl-3-N-propan-2-ylbenzene-1,3-diamine?
The IUPAC name of 3-N-benzyl-2-methyl-3-N-propan-2-ylbenzene-1,3-diamine (CID 63075720) is 3-N-benzyl-2-methyl-3-N-propan-2-ylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-benzyl-2-methyl-3-N-propan-2-ylbenzene-1,3-diamine?
The canonical SMILES for 3-N-benzyl-2-methyl-3-N-propan-2-ylbenzene-1,3-diamine is Cc1c(N)cccc1N(Cc1ccccc1)C(C)C.
What is the InChIKey of 3-N-benzyl-2-methyl-3-N-propan-2-ylbenzene-1,3-diamine?
The InChIKey is KSXCRJQYUVDIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c1-13(2)19(12-15-8-5-4-6-9-15)17-11-7-10-16(18)14(17)3/h4-11,13H,12,18H2,1-3H3.
What are the key properties of 3-N-benzyl-2-methyl-3-N-propan-2-ylbenzene-1,3-diamine?
3-N-benzyl-2-methyl-3-N-propan-2-ylbenzene-1,3-diamine has a molecular weight of 254.38 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-2-methyl-3-N-propan-2-ylbenzene-1,3-diamine is sourced from PubChem (CID 63075720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).