N-[(3-chloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride

C17H29Cl2NO — CID 17158461

IUPACN-[(3-chloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
SMILESCCOc1ccc(CNC(C)(C)CC(C)(C)C)cc1Cl.Cl
InChIInChI=1S/C17H28ClNO.ClH/c1-7-20-15-9-8-13(10-14(15)18)11-19-17(5,6)12-16(2,3)4;/h8-10,19H,7,11-12H2,1-6H3;1H
InChIKeyCVVMKSIZENGEDI-UHFFFAOYSA-N
MW334.33 g/mol
LogP5.46
Rot. Bonds6

About N-[(3-chloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride

N-[(3-chloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride (PubChem CID 17158461) has the molecular formula C17H29Cl2NO and a molecular weight of 334.33 g/mol. Its IUPAC name is N-[(3-chloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-chloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
PubChem CID17158461
Molecular FormulaC17H29Cl2NO
Molecular Weight334.33 g/mol
Exact Mass333.16
IUPAC NameN-[(3-chloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
SMILESCCOc1ccc(CNC(C)(C)CC(C)(C)C)cc1Cl.Cl
InChIInChI=1S/C17H28ClNO.ClH/c1-7-20-15-9-8-13(10-14(15)18)11-19-17(5,6)12-16(2,3)4;/h8-10,19H,7,11-12H2,1-6H3;1H
InChIKeyCVVMKSIZENGEDI-UHFFFAOYSA-N
XLogP5.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.33
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chloro-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17156923
N-[(3,4-diethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 4722949
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 17158474
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine
CID 17057061
N-tert-butyl-2-[2-ethoxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]phenoxy]acetamide
CID 4722934
N-[(3-chloro-4-ethoxyphenyl)methyl]-1-(4-methylphenyl)methanamine
CID 17158567
N-[(3-chloro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine
CID 63485646
2-chloro-4-[2-[1-(3-chloro-4-ethoxyphenyl)-2-methylpropan-2-yl]oxy-2-methylpropyl]-1-ethoxybenzene
CID 57051118
2-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]ethanol
CID 55219524
N-[(3-chloro-4-ethoxyphenyl)methyl]carbamoyl chloride
CID 115194640
N-[(3-chloro-4-ethoxyphenyl)methyl]cycloheptanamine;hydrochloride
CID 17158351
N-[(3-chloro-4-ethoxyphenyl)methyl]prop-2-en-1-amine
CID 17157875

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride?
The IUPAC name of N-[(3-chloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride (CID 17158461) is N-[(3-chloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride.
What is the SMILES notation for N-[(3-chloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride?
The canonical SMILES for N-[(3-chloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride is CCOc1ccc(CNC(C)(C)CC(C)(C)C)cc1Cl.Cl.
What is the InChIKey of N-[(3-chloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride?
The InChIKey is CVVMKSIZENGEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO.ClH/c1-7-20-15-9-8-13(10-14(15)18)11-19-17(5,6)12-16(2,3)4;/h8-10,19H,7,11-12H2,1-6H3;1H.
What are the key properties of N-[(3-chloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride?
N-[(3-chloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride has a molecular weight of 334.33 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride is sourced from PubChem (CID 17158461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).