N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine

C13H20ClNO — CID 17206959

IUPACN-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine
SMILESCOc1ccc(Cl)cc1CNCCC(C)C
InChIInChI=1S/C13H20ClNO/c1-10(2)6-7-15-9-11-8-12(14)4-5-13(11)16-3/h4-5,8,10,15H,6-7,9H2,1-3H3
InChIKeyFYDWXIBYXQRYLR-UHFFFAOYSA-N
MW241.76 g/mol
LogP3.48
Rot. Bonds6

About N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine

N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine (PubChem CID 17206959) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine
PubChem CID17206959
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC NameN-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine
SMILESCOc1ccc(Cl)cc1CNCCC(C)C
InChIInChI=1S/C13H20ClNO/c1-10(2)6-7-15-9-11-8-12(14)4-5-13(11)16-3/h4-5,8,10,15H,6-7,9H2,1-3H3
InChIKeyFYDWXIBYXQRYLR-UHFFFAOYSA-N
XLogP3.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine
CID 43234453
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-methoxybutan-1-amine
CID 114162976
2-(5-chloro-2-methoxyphenyl)-N-(3-methylbutyl)acetamide
CID 110767257
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904397
2-N-[(5-chloro-2-methoxyphenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 61036792
1-(5-chloro-2-methoxyphenyl)-N-(methoxymethyl)methanamine
CID 115258490
N-[(5-chloro-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632586
N-[(5-chloro-2-methoxyphenyl)methyl]-1-(4-chlorophenyl)methanamine
CID 43410760
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
CID 103081267
5-(5-chloro-2-methoxyphenyl)-3-methyl-N-(2-methylpropyl)pentan-1-amine
CID 104544669
N-[(5-chloro-2-methoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine;hydrochloride
CID 17331816
1-N-[2-(5-chloro-2-methoxyphenyl)ethyl]butane-1,3-diamine
CID 115199496

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine (CID 17206959) is N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine is COc1ccc(Cl)cc1CNCCC(C)C.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine?
The InChIKey is FYDWXIBYXQRYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-10(2)6-7-15-9-11-8-12(14)4-5-13(11)16-3/h4-5,8,10,15H,6-7,9H2,1-3H3.
What are the key properties of N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine?
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine has a molecular weight of 241.76 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 17206959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).