N-[(3-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine

C15H21BrClNO — CID 115856015

IUPACN-[(3-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(Br)c1Cl)C1CCOCC1
InChIInChI=1S/C15H21BrClNO/c1-2-8-18-15(11-6-9-19-10-7-11)12-4-3-5-13(16)14(12)17/h3-5,11,15,18H,2,6-10H2,1H3
InChIKeyYJWNHIFAEPUVLH-UHFFFAOYSA-N
MW346.70 g/mol
LogP4.57
Rot. Bonds5

About N-[(3-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine

N-[(3-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine (PubChem CID 115856015) has the molecular formula C15H21BrClNO and a molecular weight of 346.70 g/mol. Its IUPAC name is N-[(3-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine
PubChem CID115856015
Molecular FormulaC15H21BrClNO
Molecular Weight346.70 g/mol
Exact Mass345.05
IUPAC NameN-[(3-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(Br)c1Cl)C1CCOCC1
InChIInChI=1S/C15H21BrClNO/c1-2-8-18-15(11-6-9-19-10-7-11)12-4-3-5-13(16)14(12)17/h3-5,11,15,18H,2,6-10H2,1H3
InChIKeyYJWNHIFAEPUVLH-UHFFFAOYSA-N
XLogP4.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.70
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-2-methylphenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 115855832
N-[(3-bromo-2-chlorophenyl)-(3,4-dimethylcyclohexyl)methyl]propan-1-amine
CID 104989523
N-[(2-bromo-3-fluorophenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 115855854
N-[(2,3-dichlorophenyl)-(oxolan-3-yl)methyl]propan-1-amine
CID 65330313
N-[(2-chloro-3-methylphenyl)-(oxan-4-yl)methyl]ethanamine
CID 115855904
N-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 115567999
N-[oxan-4-yl-[2-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 65334774
N-[(2,3-dimethoxyphenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 105147214
N-[oxan-4-yl-(2-propoxyphenyl)methyl]propan-1-amine
CID 104660281
N-[(3-bromo-2-methylphenyl)-cyclohexylmethyl]propan-1-amine
CID 114981055
N-[(3-bromo-4-methylphenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 115856010
N-[(3-ethoxyphenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 63935052

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine (CID 115856015) is N-[(3-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine is CCCNC(c1cccc(Br)c1Cl)C1CCOCC1.
What is the InChIKey of N-[(3-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine?
The InChIKey is YJWNHIFAEPUVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO/c1-2-8-18-15(11-6-9-19-10-7-11)12-4-3-5-13(16)14(12)17/h3-5,11,15,18H,2,6-10H2,1H3.
What are the key properties of N-[(3-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine?
N-[(3-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine has a molecular weight of 346.70 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 115856015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).