N-[(3-bromophenyl)methyl]-4-cyclopentyloxyaniline

C18H20BrNO — CID 43702520

IUPACN-[(3-bromophenyl)methyl]-4-cyclopentyloxyaniline
SMILESBrc1cccc(CNc2ccc(OC3CCCC3)cc2)c1
InChIInChI=1S/C18H20BrNO/c19-15-5-3-4-14(12-15)13-20-16-8-10-18(11-9-16)21-17-6-1-2-7-17/h3-5,8-12,17,20H,1-2,6-7,13H2
InChIKeyFQMJZKJGWMXTPQ-UHFFFAOYSA-N
MW346.27 g/mol
LogP5.38
Rot. Bonds5

About N-[(3-bromophenyl)methyl]-4-cyclopentyloxyaniline

N-[(3-bromophenyl)methyl]-4-cyclopentyloxyaniline (PubChem CID 43702520) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-4-cyclopentyloxyaniline.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-4-cyclopentyloxyaniline
PubChem CID43702520
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC NameN-[(3-bromophenyl)methyl]-4-cyclopentyloxyaniline
SMILESBrc1cccc(CNc2ccc(OC3CCCC3)cc2)c1
InChIInChI=1S/C18H20BrNO/c19-15-5-3-4-14(12-15)13-20-16-8-10-18(11-9-16)21-17-6-1-2-7-17/h3-5,8-12,17,20H,1-2,6-7,13H2
InChIKeyFQMJZKJGWMXTPQ-UHFFFAOYSA-N
XLogP5.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.27
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-cyclopentyloxy-N-[(4,5-dibromothiophen-2-yl)methyl]aniline
CID 102832655
N-[(3-bromophenyl)methyl]aniline;hydrochloride
CID 69090735
N-[(3-bromophenyl)methyl]-1-cyclobutylmethanamine
CID 43298546
trans-(1S,2S)-1-N,2-N-bis[(3-bromophenyl)methyl]cyclohexane-1,2-diamine
CID 51041024
1-bromo-4-cyclopentyloxybenzene
CID 22599958
N-[(3-bromophenyl)methyl]-4-propan-2-ylaniline
CID 29276780
4-bromo-N-[(3-cyclopropylphenyl)methyl]aniline
CID 79979328
N-[(3-bromophenyl)methyl]-1-cyclohexylmethanamine
CID 43215546
4-cyclopentyloxy-N-[(1-methylpyrrol-2-yl)methyl]aniline
CID 62132218
N-[(3-cycloheptyloxyphenyl)methyl]cyclopropanamine
CID 82927729
1-(4-cyclopentyloxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 100763171
N-[(3-cyclohexyloxyphenyl)methyl]-2-methylpropan-2-amine
CID 55148555

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-4-cyclopentyloxyaniline?
The IUPAC name of N-[(3-bromophenyl)methyl]-4-cyclopentyloxyaniline (CID 43702520) is N-[(3-bromophenyl)methyl]-4-cyclopentyloxyaniline.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-4-cyclopentyloxyaniline?
The canonical SMILES for N-[(3-bromophenyl)methyl]-4-cyclopentyloxyaniline is Brc1cccc(CNc2ccc(OC3CCCC3)cc2)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-4-cyclopentyloxyaniline?
The InChIKey is FQMJZKJGWMXTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c19-15-5-3-4-14(12-15)13-20-16-8-10-18(11-9-16)21-17-6-1-2-7-17/h3-5,8-12,17,20H,1-2,6-7,13H2.
What are the key properties of N-[(3-bromophenyl)methyl]-4-cyclopentyloxyaniline?
N-[(3-bromophenyl)methyl]-4-cyclopentyloxyaniline has a molecular weight of 346.27 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-4-cyclopentyloxyaniline is sourced from PubChem (CID 43702520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).