N'-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine

C14H22ClFN2 — CID 117045150

IUPACN'-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
SMILESCc1cc(Cl)c(CN(C)CC(C)(C)CN)cc1F
InChIInChI=1S/C14H22ClFN2/c1-10-5-12(15)11(6-13(10)16)7-18(4)9-14(2,3)8-17/h5-6H,7-9,17H2,1-4H3
InChIKeyQXHWCBGIHPPZPR-UHFFFAOYSA-N
MW272.80 g/mol
LogP3.20
Rot. Bonds5

About N'-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine

N'-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine (PubChem CID 117045150) has the molecular formula C14H22ClFN2 and a molecular weight of 272.80 g/mol. Its IUPAC name is N'-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
PubChem CID117045150
Molecular FormulaC14H22ClFN2
Molecular Weight272.80 g/mol
Exact Mass272.15
IUPAC NameN'-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
SMILESCc1cc(Cl)c(CN(C)CC(C)(C)CN)cc1F
InChIInChI=1S/C14H22ClFN2/c1-10-5-12(15)11(6-13(10)16)7-18(4)9-14(2,3)8-17/h5-6H,7-9,17H2,1-4H3
InChIKeyQXHWCBGIHPPZPR-UHFFFAOYSA-N
XLogP3.20
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile
CID 115234184
N-(bromomethyl)-1-(2-chloro-5-fluoro-4-methylphenyl)-N-methylmethanamine
CID 115262157
N'-[(4-chloro-2-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 120842834
N'-[(3-chloro-4-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 81155297
N'-[(2-chloro-3-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 112652851
N'-[(2,4-difluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 79645329
N'-[(2-chlorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 119928722
2-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 115133504
4-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]butanoic acid
CID 117045167
N'-[(2,6-dichlorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 79645596
3-amino-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-1-methylurea
CID 115192854
1-chloro-4-fluoro-2-(fluoromethyl)-5-methylbenzene
CID 131118728

Frequently Asked Questions

What is the IUPAC name of N'-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine?
The IUPAC name of N'-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine (CID 117045150) is N'-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine is Cc1cc(Cl)c(CN(C)CC(C)(C)CN)cc1F.
What is the InChIKey of N'-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine?
The InChIKey is QXHWCBGIHPPZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClFN2/c1-10-5-12(15)11(6-13(10)16)7-18(4)9-14(2,3)8-17/h5-6H,7-9,17H2,1-4H3.
What are the key properties of N'-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine?
N'-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine has a molecular weight of 272.80 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine is sourced from PubChem (CID 117045150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).