1-N-(3-chloro-4-fluorophenyl)-1-(methylaminomethyl)cyclohexane-1,3-diamine

C14H21ClFN3 — CID 67629606

IUPAC1-N-(3-chloro-4-fluorophenyl)-1-(methylaminomethyl)cyclohexane-1,3-diamine
SMILESCNCC1(Nc2ccc(F)c(Cl)c2)CCCC(N)C1
InChIInChI=1S/C14H21ClFN3/c1-18-9-14(6-2-3-10(17)8-14)19-11-4-5-13(16)12(15)7-11/h4-5,7,10,18-19H,2-3,6,8-9,17H2,1H3
InChIKeyYEIVJBGNPADFGX-UHFFFAOYSA-N
MW285.79 g/mol
LogP2.75
Rot. Bonds4

About 1-N-(3-chloro-4-fluorophenyl)-1-(methylaminomethyl)cyclohexane-1,3-diamine

1-N-(3-chloro-4-fluorophenyl)-1-(methylaminomethyl)cyclohexane-1,3-diamine (PubChem CID 67629606) has the molecular formula C14H21ClFN3 and a molecular weight of 285.79 g/mol. Its IUPAC name is 1-N-(3-chloro-4-fluorophenyl)-1-(methylaminomethyl)cyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N-(3-chloro-4-fluorophenyl)-1-(methylaminomethyl)cyclohexane-1,3-diamine
PubChem CID67629606
Molecular FormulaC14H21ClFN3
Molecular Weight285.79 g/mol
Exact Mass285.14
IUPAC Name1-N-(3-chloro-4-fluorophenyl)-1-(methylaminomethyl)cyclohexane-1,3-diamine
SMILESCNCC1(Nc2ccc(F)c(Cl)c2)CCCC(N)C1
InChIInChI=1S/C14H21ClFN3/c1-18-9-14(6-2-3-10(17)8-14)19-11-4-5-13(16)12(15)7-11/h4-5,7,10,18-19H,2-3,6,8-9,17H2,1H3
InChIKeyYEIVJBGNPADFGX-UHFFFAOYSA-N
XLogP2.75
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-(3-chloro-4-fluorophenyl)-1-piperazin-1-ylcyclohexane-1,3-diamine
CID 67627985
1-N-(3-chloro-4-fluorophenyl)-1-morpholin-4-ylcyclohexane-1,3-diamine
CID 67627946
3-chloro-4-fluoro-N-[1-(piperidin-1-ylmethyl)cyclohexyl]aniline
CID 174369452
1-[1-(3-chloro-4-fluorophenyl)cyclobutyl]-N-methylmethanamine
CID 116963646
1-(aminomethyl)-N-(3-chloro-4-methylphenyl)-4-ethylcycloheptan-1-amine
CID 104721732
N-[1-(aminomethyl)-3-cyclopropylcyclohexyl]-3-chloroaniline
CID 65384023
3-[(3-chloro-4-fluorophenyl)methyl]-3-methylcyclopentan-1-amine
CID 103041673
3-chloro-N-(cyclooctylmethyl)-4-fluoroaniline
CID 114207702
N-[1-(aminomethyl)-3-(2-methylpropyl)cyclohexyl]-3-chloroaniline
CID 107429079
1-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-4-methylcycloheptan-1-amine
CID 104776358
1-(3-chloro-4-fluorophenyl)-3-[1-(hydroxymethyl)cyclopentyl]urea
CID 111925826
3-chloro-N-cyclopentyl-4-fluoroaniline
CID 28938400

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-chloro-4-fluorophenyl)-1-(methylaminomethyl)cyclohexane-1,3-diamine?
The IUPAC name of 1-N-(3-chloro-4-fluorophenyl)-1-(methylaminomethyl)cyclohexane-1,3-diamine (CID 67629606) is 1-N-(3-chloro-4-fluorophenyl)-1-(methylaminomethyl)cyclohexane-1,3-diamine.
What is the SMILES notation for 1-N-(3-chloro-4-fluorophenyl)-1-(methylaminomethyl)cyclohexane-1,3-diamine?
The canonical SMILES for 1-N-(3-chloro-4-fluorophenyl)-1-(methylaminomethyl)cyclohexane-1,3-diamine is CNCC1(Nc2ccc(F)c(Cl)c2)CCCC(N)C1.
What is the InChIKey of 1-N-(3-chloro-4-fluorophenyl)-1-(methylaminomethyl)cyclohexane-1,3-diamine?
The InChIKey is YEIVJBGNPADFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN3/c1-18-9-14(6-2-3-10(17)8-14)19-11-4-5-13(16)12(15)7-11/h4-5,7,10,18-19H,2-3,6,8-9,17H2,1H3.
What are the key properties of 1-N-(3-chloro-4-fluorophenyl)-1-(methylaminomethyl)cyclohexane-1,3-diamine?
1-N-(3-chloro-4-fluorophenyl)-1-(methylaminomethyl)cyclohexane-1,3-diamine has a molecular weight of 285.79 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-chloro-4-fluorophenyl)-1-(methylaminomethyl)cyclohexane-1,3-diamine is sourced from PubChem (CID 67629606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).