N-[(2-chloro-6-octoxyphenyl)methyl]propan-1-amine

C18H30ClNO — CID 114319420

IUPACN-[(2-chloro-6-octoxyphenyl)methyl]propan-1-amine
SMILESCCCCCCCCOc1cccc(Cl)c1CNCCC
InChIInChI=1S/C18H30ClNO/c1-3-5-6-7-8-9-14-21-18-12-10-11-17(19)16(18)15-20-13-4-2/h10-12,20H,3-9,13-15H2,1-2H3
InChIKeyKJLIBIGQAFNKOL-UHFFFAOYSA-N
MW311.90 g/mol
LogP5.58
Rot. Bonds12

About N-[(2-chloro-6-octoxyphenyl)methyl]propan-1-amine

N-[(2-chloro-6-octoxyphenyl)methyl]propan-1-amine (PubChem CID 114319420) has the molecular formula C18H30ClNO and a molecular weight of 311.90 g/mol. Its IUPAC name is N-[(2-chloro-6-octoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-octoxyphenyl)methyl]propan-1-amine
PubChem CID114319420
Molecular FormulaC18H30ClNO
Molecular Weight311.90 g/mol
Exact Mass311.20
IUPAC NameN-[(2-chloro-6-octoxyphenyl)methyl]propan-1-amine
SMILESCCCCCCCCOc1cccc(Cl)c1CNCCC
InChIInChI=1S/C18H30ClNO/c1-3-5-6-7-8-9-14-21-18-12-10-11-17(19)16(18)15-20-13-4-2/h10-12,20H,3-9,13-15H2,1-2H3
InChIKeyKJLIBIGQAFNKOL-UHFFFAOYSA-N
XLogP5.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.90
LogP ≤ 55.58
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

1-(2-chloro-6-nonoxyphenyl)-N-methylmethanamine
CID 114318647
2-[2-[3-chloro-2-(propylaminomethyl)phenoxy]ethoxy]ethanol
CID 114319540
N-[(2-chloro-6-propoxyphenyl)methyl]-2-methoxyethanamine
CID 114320190
N-[(2-butoxy-6-chlorophenyl)methyl]-2-methylpropan-2-amine
CID 113276749
N-[(2,6-dichlorophenyl)methyl]propan-1-amine;hydrochloride
CID 17290865
N-[[2-chloro-6-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 114319406
2-(2-chloro-6-decoxyphenyl)ethanamine
CID 114321578
N-[[2-chloro-6-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 114320091
N-[[2-chloro-6-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-1-amine
CID 106437071
N-[(2-chloro-6-propoxyphenyl)methyl]-2-methylpropan-1-amine
CID 114320040
methyl 3-[3-chloro-2-(propylaminomethyl)phenoxy]-2,2-dimethylpropanoate
CID 114319500
N-[[2-chloro-6-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
CID 114319395

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-octoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(2-chloro-6-octoxyphenyl)methyl]propan-1-amine (CID 114319420) is N-[(2-chloro-6-octoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-chloro-6-octoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-chloro-6-octoxyphenyl)methyl]propan-1-amine is CCCCCCCCOc1cccc(Cl)c1CNCCC.
What is the InChIKey of N-[(2-chloro-6-octoxyphenyl)methyl]propan-1-amine?
The InChIKey is KJLIBIGQAFNKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClNO/c1-3-5-6-7-8-9-14-21-18-12-10-11-17(19)16(18)15-20-13-4-2/h10-12,20H,3-9,13-15H2,1-2H3.
What are the key properties of N-[(2-chloro-6-octoxyphenyl)methyl]propan-1-amine?
N-[(2-chloro-6-octoxyphenyl)methyl]propan-1-amine has a molecular weight of 311.90 g/mol, XLogP of 5.58, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-octoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 114319420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).