3-N-propyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine

C14H18N4 — CID 63230380

IUPAC3-N-propyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine
SMILESCCCN(Cc1ncccn1)c1cccc(N)c1
InChIInChI=1S/C14H18N4/c1-2-9-18(11-14-16-7-4-8-17-14)13-6-3-5-12(15)10-13/h3-8,10H,2,9,11,15H2,1H3
InChIKeyJDSJOKJUFSTTTR-UHFFFAOYSA-N
MW242.33 g/mol
LogP2.48
Rot. Bonds5

About 3-N-propyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine

3-N-propyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine (PubChem CID 63230380) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is 3-N-propyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-propyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine
PubChem CID63230380
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC Name3-N-propyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine
SMILESCCCN(Cc1ncccn1)c1cccc(N)c1
InChIInChI=1S/C14H18N4/c1-2-9-18(11-14-16-7-4-8-17-14)13-6-3-5-12(15)10-13/h3-8,10H,2,9,11,15H2,1H3
InChIKeyJDSJOKJUFSTTTR-UHFFFAOYSA-N
XLogP2.48
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-N-ethyl-3-N-propylbenzene-1,3-diamine
CID 43268426
3-N-methyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine
CID 62698436
4-(aminomethyl)-N-propyl-N-(pyrimidin-2-ylmethyl)aniline
CID 62699715
3-N-[(4-fluorophenyl)methyl]-3-N-propylbenzene-1,3-diamine
CID 55175554
3-N-[(3-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine
CID 63230562
N'-(3-methylphenyl)-N'-(pyrimidin-2-ylmethyl)propane-1,3-diamine
CID 62698006
3-N-[(2-chloro-4-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine
CID 106864224
3-N-ethyl-3-N-(quinolin-6-ylmethyl)benzene-1,3-diamine
CID 63229505
3-(3-amino-N-propylanilino)-2,2-dimethylpropanoic acid
CID 79624524
3-N-propyl-3-N-(2-thiophen-2-ylethyl)benzene-1,3-diamine
CID 63774185
3-[(3-amino-N-propylanilino)methyl]-2-fluorobenzonitrile
CID 107118550
3-(3-amino-N-propylanilino)propane-1,2-diol
CID 82850677

Frequently Asked Questions

What is the IUPAC name of 3-N-propyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine?
The IUPAC name of 3-N-propyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine (CID 63230380) is 3-N-propyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-propyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-propyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine is CCCN(Cc1ncccn1)c1cccc(N)c1.
What is the InChIKey of 3-N-propyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine?
The InChIKey is JDSJOKJUFSTTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4/c1-2-9-18(11-14-16-7-4-8-17-14)13-6-3-5-12(15)10-13/h3-8,10H,2,9,11,15H2,1H3.
What are the key properties of 3-N-propyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine?
3-N-propyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine has a molecular weight of 242.33 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-propyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine is sourced from PubChem (CID 63230380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).