N-benzyl-4-(3-bromophenoxy)butan-1-amine

C17H20BrNO — CID 2183434

IUPACN-benzyl-4-(3-bromophenoxy)butan-1-amine
SMILESBrc1cccc(OCCCCNCc2ccccc2)c1
InChIInChI=1S/C17H20BrNO/c18-16-9-6-10-17(13-16)20-12-5-4-11-19-14-15-7-2-1-3-8-15/h1-3,6-10,13,19H,4-5,11-12,14H2
InChIKeyGZILPOOSXBIDBM-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.40
Rot. Bonds8

About N-benzyl-4-(3-bromophenoxy)butan-1-amine

N-benzyl-4-(3-bromophenoxy)butan-1-amine (PubChem CID 2183434) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is N-benzyl-4-(3-bromophenoxy)butan-1-amine.

Molecular Properties

Compound NameN-benzyl-4-(3-bromophenoxy)butan-1-amine
PubChem CID2183434
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC NameN-benzyl-4-(3-bromophenoxy)butan-1-amine
SMILESBrc1cccc(OCCCCNCc2ccccc2)c1
InChIInChI=1S/C17H20BrNO/c18-16-9-6-10-17(13-16)20-12-5-4-11-19-14-15-7-2-1-3-8-15/h1-3,6-10,13,19H,4-5,11-12,14H2
InChIKeyGZILPOOSXBIDBM-UHFFFAOYSA-N
XLogP4.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.40
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-benzyl-10-(6-bromonaphthalen-2-yl)oxydecan-1-amine;hydrochloride
CID 10229043
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
N-benzyl-4-[3-(trifluoromethyl)phenoxy]butan-1-amine
CID 18176646
4-bromo-N-[2-(3-bromophenoxy)ethyl]butan-1-amine
CID 106844841
N-[(3-pentoxyphenyl)methyl]hexadecan-1-amine
CID 54847860
N-[[3-(2-phenoxyethoxy)phenyl]methyl]-1-phenylmethanamine
CID 54797296
N-[(3-bromo-5-fluorophenyl)methyl]-3-phenoxypropan-1-amine
CID 79710112
2-[3-(3-bromophenoxy)propylamino]ethanol;oxalic acid
CID 2922414
N-[2-(3-bromophenoxy)ethyl]hex-5-yn-1-amine
CID 106211343
N-benzyl-3-[(3,5-dibromo-2-pyridinyl)oxy]propan-1-amine
CID 114783230
N-[2-(3-bromophenoxy)ethyl]-1-phenylpropan-2-amine
CID 63011429
N'-[(3-bromophenyl)methyl]-N-methylbutane-1,4-diamine
CID 115201979

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(3-bromophenoxy)butan-1-amine?
The IUPAC name of N-benzyl-4-(3-bromophenoxy)butan-1-amine (CID 2183434) is N-benzyl-4-(3-bromophenoxy)butan-1-amine.
What is the SMILES notation for N-benzyl-4-(3-bromophenoxy)butan-1-amine?
The canonical SMILES for N-benzyl-4-(3-bromophenoxy)butan-1-amine is Brc1cccc(OCCCCNCc2ccccc2)c1.
What is the InChIKey of N-benzyl-4-(3-bromophenoxy)butan-1-amine?
The InChIKey is GZILPOOSXBIDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c18-16-9-6-10-17(13-16)20-12-5-4-11-19-14-15-7-2-1-3-8-15/h1-3,6-10,13,19H,4-5,11-12,14H2.
What are the key properties of N-benzyl-4-(3-bromophenoxy)butan-1-amine?
N-benzyl-4-(3-bromophenoxy)butan-1-amine has a molecular weight of 334.26 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(3-bromophenoxy)butan-1-amine is sourced from PubChem (CID 2183434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).