N-chloro-2-[4-(4-phenylbutoxy)phenyl]ethanamine

C18H22ClNO — CID 89281693

IUPACN-chloro-2-[4-(4-phenylbutoxy)phenyl]ethanamine
SMILESClNCCc1ccc(OCCCCc2ccccc2)cc1
InChIInChI=1S/C18H22ClNO/c19-20-14-13-17-9-11-18(12-10-17)21-15-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9-12,20H,4-5,8,13-15H2
InChIKeyQSISHWWWKBZSNL-UHFFFAOYSA-N
MW303.83 g/mol
LogP4.37
Rot. Bonds9

About N-chloro-2-[4-(4-phenylbutoxy)phenyl]ethanamine

N-chloro-2-[4-(4-phenylbutoxy)phenyl]ethanamine (PubChem CID 89281693) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is N-chloro-2-[4-(4-phenylbutoxy)phenyl]ethanamine.

Molecular Properties

Compound NameN-chloro-2-[4-(4-phenylbutoxy)phenyl]ethanamine
PubChem CID89281693
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC NameN-chloro-2-[4-(4-phenylbutoxy)phenyl]ethanamine
SMILESClNCCc1ccc(OCCCCc2ccccc2)cc1
InChIInChI=1S/C18H22ClNO/c19-20-14-13-17-9-11-18(12-10-17)21-15-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9-12,20H,4-5,8,13-15H2
InChIKeyQSISHWWWKBZSNL-UHFFFAOYSA-N
XLogP4.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(6-phenoxyhexyl)benzene
CID 86175301
N-chloro-2-phenylethanamine
CID 18184165
1-ethyl-4-(4-phenylbutoxy)benzene
CID 71034747
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
2-[4-(5-phenylpentoxy)phenyl]ethanamine
CID 22929603
triphenyl-[[4-(4-phenylbutoxy)phenyl]methyl]phosphanium
CID 23124762
3-(4-chlorophenoxy)-N-(2-phenylethyl)propan-1-amine
CID 82097635
N-[(4-pentoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804818
2-[4-(3-phenylpropoxy)phenyl]ethanamine;hydrochloride
CID 11680862
1-(bromomethyl)-4-(5-phenoxypentyl)benzene
CID 14576783
1-methyl-4-(5-phenoxypentyl)benzene
CID 19755668
3,5-dihydroxy-N-[2-[4-(5-phenylpentoxy)phenyl]ethyl]benzamide
CID 66689343

Frequently Asked Questions

What is the IUPAC name of N-chloro-2-[4-(4-phenylbutoxy)phenyl]ethanamine?
The IUPAC name of N-chloro-2-[4-(4-phenylbutoxy)phenyl]ethanamine (CID 89281693) is N-chloro-2-[4-(4-phenylbutoxy)phenyl]ethanamine.
What is the SMILES notation for N-chloro-2-[4-(4-phenylbutoxy)phenyl]ethanamine?
The canonical SMILES for N-chloro-2-[4-(4-phenylbutoxy)phenyl]ethanamine is ClNCCc1ccc(OCCCCc2ccccc2)cc1.
What is the InChIKey of N-chloro-2-[4-(4-phenylbutoxy)phenyl]ethanamine?
The InChIKey is QSISHWWWKBZSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c19-20-14-13-17-9-11-18(12-10-17)21-15-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9-12,20H,4-5,8,13-15H2.
What are the key properties of N-chloro-2-[4-(4-phenylbutoxy)phenyl]ethanamine?
N-chloro-2-[4-(4-phenylbutoxy)phenyl]ethanamine has a molecular weight of 303.83 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-2-[4-(4-phenylbutoxy)phenyl]ethanamine is sourced from PubChem (CID 89281693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).