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

C15H16ClFN2 — CID 103038313

IUPAC3-N-[(3-chloro-4-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine
SMILESCCN(Cc1ccc(F)c(Cl)c1)c1cccc(N)c1
InChIInChI=1S/C15H16ClFN2/c1-2-19(13-5-3-4-12(18)9-13)10-11-6-7-15(17)14(16)8-11/h3-9H,2,10,18H2,1H3
InChIKeyAQAFXXAWWOITJX-UHFFFAOYSA-N
MW278.76 g/mol
LogP4.09
Rot. Bonds4

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

3-N-[(3-chloro-4-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine (PubChem CID 103038313) has the molecular formula C15H16ClFN2 and a molecular weight of 278.76 g/mol. Its IUPAC name is 3-N-[(3-chloro-4-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(3-chloro-4-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine
PubChem CID103038313
Molecular FormulaC15H16ClFN2
Molecular Weight278.76 g/mol
Exact Mass278.10
IUPAC Name3-N-[(3-chloro-4-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine
SMILESCCN(Cc1ccc(F)c(Cl)c1)c1cccc(N)c1
InChIInChI=1S/C15H16ClFN2/c1-2-19(13-5-3-4-12(18)9-13)10-11-6-7-15(17)14(16)8-11/h3-9H,2,10,18H2,1H3
InChIKeyAQAFXXAWWOITJX-UHFFFAOYSA-N
XLogP4.09
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 54.09
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-[(4-chloro-N-ethylanilino)methyl]aniline
CID 143248612
3-N-ethyl-3-N-[(4-methoxyphenyl)methyl]benzene-1,3-diamine
CID 39358271
4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-ethylbenzene-1,4-diamine
CID 107882083
3-N-[(2,3-dichlorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine
CID 107306757
3-N-ethyl-3-N-[(2-fluorophenyl)methyl]benzene-1,3-diamine
CID 39348291
3-N-[(3-bromo-5-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine
CID 79705882
3-N-ethyl-3-N-(quinolin-6-ylmethyl)benzene-1,3-diamine
CID 63229505
4-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-methylbenzene-1,4-diamine
CID 103038289
3-[[(4-chloro-3-fluorophenyl)methyl-ethylamino]methyl]aniline
CID 107881986
2-N-[(3-chloro-4-fluorophenyl)methyl]-2-N-propylbenzene-1,2-diamine
CID 103038315
3-N-[(4-fluorophenyl)methyl]-3-N-propylbenzene-1,3-diamine
CID 55175554
3-N-ethyl-3-N-[(5-methyl-3-pyridinyl)methyl]benzene-1,3-diamine
CID 102881529

Frequently Asked Questions

What is the IUPAC name of 3-N-[(3-chloro-4-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine?
The IUPAC name of 3-N-[(3-chloro-4-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine (CID 103038313) is 3-N-[(3-chloro-4-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(3-chloro-4-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[(3-chloro-4-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine is CCN(Cc1ccc(F)c(Cl)c1)c1cccc(N)c1.
What is the InChIKey of 3-N-[(3-chloro-4-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine?
The InChIKey is AQAFXXAWWOITJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2/c1-2-19(13-5-3-4-12(18)9-13)10-11-6-7-15(17)14(16)8-11/h3-9H,2,10,18H2,1H3.
What are the key properties of 3-N-[(3-chloro-4-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine?
3-N-[(3-chloro-4-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine has a molecular weight of 278.76 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(3-chloro-4-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine is sourced from PubChem (CID 103038313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).