3-N-[(4-fluorophenyl)methyl]-3-N-propylbenzene-1,3-diamine

C16H19FN2 — CID 55175554

IUPAC3-N-[(4-fluorophenyl)methyl]-3-N-propylbenzene-1,3-diamine
SMILESCCCN(Cc1ccc(F)cc1)c1cccc(N)c1
InChIInChI=1S/C16H19FN2/c1-2-10-19(16-5-3-4-15(18)11-16)12-13-6-8-14(17)9-7-13/h3-9,11H,2,10,12,18H2,1H3
InChIKeyXIHCQPHDSWVRGE-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.82
Rot. Bonds5

About 3-N-[(4-fluorophenyl)methyl]-3-N-propylbenzene-1,3-diamine

3-N-[(4-fluorophenyl)methyl]-3-N-propylbenzene-1,3-diamine (PubChem CID 55175554) has the molecular formula C16H19FN2 and a molecular weight of 258.34 g/mol. Its IUPAC name is 3-N-[(4-fluorophenyl)methyl]-3-N-propylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(4-fluorophenyl)methyl]-3-N-propylbenzene-1,3-diamine
PubChem CID55175554
Molecular FormulaC16H19FN2
Molecular Weight258.34 g/mol
Exact Mass258.15
IUPAC Name3-N-[(4-fluorophenyl)methyl]-3-N-propylbenzene-1,3-diamine
SMILESCCCN(Cc1ccc(F)cc1)c1cccc(N)c1
InChIInChI=1S/C16H19FN2/c1-2-10-19(16-5-3-4-15(18)11-16)12-13-6-8-14(17)9-7-13/h3-9,11H,2,10,12,18H2,1H3
InChIKeyXIHCQPHDSWVRGE-UHFFFAOYSA-N
XLogP3.82
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.82
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-[(3-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine
CID 63230562
3-[[(4-fluorophenyl)methyl-propylamino]methyl]aniline
CID 43459720
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
4-N-[(3,5-difluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 105404060
3-N-ethyl-3-N-[(4-methoxyphenyl)methyl]benzene-1,3-diamine
CID 39358271
3-N-[2-(4-methoxyphenyl)ethyl]-3-N-propylbenzene-1,3-diamine
CID 65446769
3-[(3-amino-N-propylanilino)methyl]-2-fluorobenzonitrile
CID 107118550
3-N-[(2-chloro-4-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine
CID 106864224
3-N-[(3-chloro-4-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine
CID 103038313
3-N-[(3-bromo-5-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine
CID 79705882
3-N-propyl-3-N-(2-thiophen-2-ylethyl)benzene-1,3-diamine
CID 63774185

Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-fluorophenyl)methyl]-3-N-propylbenzene-1,3-diamine?
The IUPAC name of 3-N-[(4-fluorophenyl)methyl]-3-N-propylbenzene-1,3-diamine (CID 55175554) is 3-N-[(4-fluorophenyl)methyl]-3-N-propylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(4-fluorophenyl)methyl]-3-N-propylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[(4-fluorophenyl)methyl]-3-N-propylbenzene-1,3-diamine is CCCN(Cc1ccc(F)cc1)c1cccc(N)c1.
What is the InChIKey of 3-N-[(4-fluorophenyl)methyl]-3-N-propylbenzene-1,3-diamine?
The InChIKey is XIHCQPHDSWVRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2/c1-2-10-19(16-5-3-4-15(18)11-16)12-13-6-8-14(17)9-7-13/h3-9,11H,2,10,12,18H2,1H3.
What are the key properties of 3-N-[(4-fluorophenyl)methyl]-3-N-propylbenzene-1,3-diamine?
3-N-[(4-fluorophenyl)methyl]-3-N-propylbenzene-1,3-diamine has a molecular weight of 258.34 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-fluorophenyl)methyl]-3-N-propylbenzene-1,3-diamine is sourced from PubChem (CID 55175554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).