N-[(3-chloro-4-cycloheptyloxyphenyl)methyl]-2-methylpropan-2-amine

C18H28ClNO — CID 82927497

IUPACN-[(3-chloro-4-cycloheptyloxyphenyl)methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(OC2CCCCCC2)c(Cl)c1
InChIInChI=1S/C18H28ClNO/c1-18(2,3)20-13-14-10-11-17(16(19)12-14)21-15-8-6-4-5-7-9-15/h10-12,15,20H,4-9,13H2,1-3H3
InChIKeySJDVUUWSKQJACB-UHFFFAOYSA-N
MW309.88 g/mol
LogP5.33
Rot. Bonds4

About N-[(3-chloro-4-cycloheptyloxyphenyl)methyl]-2-methylpropan-2-amine

N-[(3-chloro-4-cycloheptyloxyphenyl)methyl]-2-methylpropan-2-amine (PubChem CID 82927497) has the molecular formula C18H28ClNO and a molecular weight of 309.88 g/mol. Its IUPAC name is N-[(3-chloro-4-cycloheptyloxyphenyl)methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-cycloheptyloxyphenyl)methyl]-2-methylpropan-2-amine
PubChem CID82927497
Molecular FormulaC18H28ClNO
Molecular Weight309.88 g/mol
Exact Mass309.19
IUPAC NameN-[(3-chloro-4-cycloheptyloxyphenyl)methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(OC2CCCCCC2)c(Cl)c1
InChIInChI=1S/C18H28ClNO/c1-18(2,3)20-13-14-10-11-17(16(19)12-14)21-15-8-6-4-5-7-9-15/h10-12,15,20H,4-9,13H2,1-3H3
InChIKeySJDVUUWSKQJACB-UHFFFAOYSA-N
XLogP5.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.88
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-cyclohexyloxy-3-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 107688391
N-[(3-chloro-4-cyclohexyloxyphenyl)methyl]propan-1-amine
CID 63499759
N-[(3-cyclohexyloxyphenyl)methyl]-2-methylpropan-2-amine
CID 55148555
N-[(3-chloro-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17156923
1-(3-chloro-4-cyclopentyloxyphenyl)propan-2-ol
CID 115005691
N-[(3-chloro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine
CID 63485646
3-(3-chloro-4-cyclobutyloxyphenyl)-2,2-dimethylpropanoic acid
CID 117454433
2-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]-N-cyclopropylacetamide
CID 63056850
2-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]ethanol
CID 55219524
N-[(3-chloro-4-ethoxyphenyl)methyl]cycloheptanamine;hydrochloride
CID 17158351
N-[[3-chloro-4-(4-ethylcyclohexyl)oxyphenyl]methyl]cyclopropanamine
CID 64748077
N-[(4-cyclohexyloxy-3,5-difluorophenyl)methyl]-2-methylpropan-2-amine
CID 79883669

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-cycloheptyloxyphenyl)methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[(3-chloro-4-cycloheptyloxyphenyl)methyl]-2-methylpropan-2-amine (CID 82927497) is N-[(3-chloro-4-cycloheptyloxyphenyl)methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[(3-chloro-4-cycloheptyloxyphenyl)methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[(3-chloro-4-cycloheptyloxyphenyl)methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1ccc(OC2CCCCCC2)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-cycloheptyloxyphenyl)methyl]-2-methylpropan-2-amine?
The InChIKey is SJDVUUWSKQJACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO/c1-18(2,3)20-13-14-10-11-17(16(19)12-14)21-15-8-6-4-5-7-9-15/h10-12,15,20H,4-9,13H2,1-3H3.
What are the key properties of N-[(3-chloro-4-cycloheptyloxyphenyl)methyl]-2-methylpropan-2-amine?
N-[(3-chloro-4-cycloheptyloxyphenyl)methyl]-2-methylpropan-2-amine has a molecular weight of 309.88 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-cycloheptyloxyphenyl)methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 82927497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).