N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine

C17H28ClNO2 — CID 102904164

IUPACN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
SMILESCOc1cc(CNCC(C(C)C)C(C)C)cc(Cl)c1OC
InChIInChI=1S/C17H28ClNO2/c1-11(2)14(12(3)4)10-19-9-13-7-15(18)17(21-6)16(8-13)20-5/h7-8,11-12,14,19H,9-10H2,1-6H3
InChIKeyPTKOQCTUVCBNEL-UHFFFAOYSA-N
MW313.87 g/mol
LogP4.38
Rot. Bonds8

About N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine

N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine (PubChem CID 102904164) has the molecular formula C17H28ClNO2 and a molecular weight of 313.87 g/mol. Its IUPAC name is N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
PubChem CID102904164
Molecular FormulaC17H28ClNO2
Molecular Weight313.87 g/mol
Exact Mass313.18
IUPAC NameN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
SMILESCOc1cc(CNCC(C(C)C)C(C)C)cc(Cl)c1OC
InChIInChI=1S/C17H28ClNO2/c1-11(2)14(12(3)4)10-19-9-13-7-15(18)17(21-6)16(8-13)20-5/h7-8,11-12,14,19H,9-10H2,1-6H3
InChIKeyPTKOQCTUVCBNEL-UHFFFAOYSA-N
XLogP4.38
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2,2-dimethoxyethanamine
CID 60657416
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210561
N-[[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63063707
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]propan-2-ol
CID 4717439
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine;hydrochloride
CID 17292333
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 4718954
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbut-2-en-1-amine
CID 103527776
N-[(4-but-2-enoxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 76983294
N-[[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 63061471
2-[2-chloro-6-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
CID 63062500
(1R)-N'-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine
CID 32666154
N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43213831

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine?
The IUPAC name of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine (CID 102904164) is N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine.
What is the SMILES notation for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine?
The canonical SMILES for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine is COc1cc(CNCC(C(C)C)C(C)C)cc(Cl)c1OC.
What is the InChIKey of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine?
The InChIKey is PTKOQCTUVCBNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO2/c1-11(2)14(12(3)4)10-19-9-13-7-15(18)17(21-6)16(8-13)20-5/h7-8,11-12,14,19H,9-10H2,1-6H3.
What are the key properties of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine?
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine has a molecular weight of 313.87 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine is sourced from PubChem (CID 102904164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).