(3-bromo-4-pentoxyphenyl)methanamine

C12H18BrNO — CID 63047212

IUPAC(3-bromo-4-pentoxyphenyl)methanamine
SMILESCCCCCOc1ccc(CN)cc1Br
InChIInChI=1S/C12H18BrNO/c1-2-3-4-7-15-12-6-5-10(9-14)8-11(12)13/h5-6,8H,2-4,7,9,14H2,1H3
InChIKeyHNOQSNZHLJWXBC-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.48
Rot. Bonds6

About (3-bromo-4-pentoxyphenyl)methanamine

(3-bromo-4-pentoxyphenyl)methanamine (PubChem CID 63047212) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is (3-bromo-4-pentoxyphenyl)methanamine.

Molecular Properties

Compound Name(3-bromo-4-pentoxyphenyl)methanamine
PubChem CID63047212
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name(3-bromo-4-pentoxyphenyl)methanamine
SMILESCCCCCOc1ccc(CN)cc1Br
InChIInChI=1S/C12H18BrNO/c1-2-3-4-7-15-12-6-5-10(9-14)8-11(12)13/h5-6,8H,2-4,7,9,14H2,1H3
InChIKeyHNOQSNZHLJWXBC-UHFFFAOYSA-N
XLogP3.48
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.48
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

(3-chloro-4-nonoxyphenyl)methanamine
CID 63404558
(4-methoxy-3-pentoxyphenyl)methanamine;hydrochloride
CID 19871589
(3-heptoxy-4-methoxyphenyl)methanamine
CID 43129051
1-[4-(aminomethyl)-2-bromophenoxy]-3-butoxypropan-2-ol
CID 107262319
2,4-dibromo-1-heptoxybenzene
CID 101293515
2,4-dibromo-1-octoxybenzene
CID 101293529
[3-bromo-4-(pentoxymethyl)phenyl]methanamine
CID 102772646
N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine
CID 63501051
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
2-bromo-1-ethoxy-4-pentylbenzene
CID 171368096
[3-bromo-4-(2-phenylethoxy)phenyl]methanamine;hydrochloride
CID 139210923
N-[(3-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine
CID 63501576

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-pentoxyphenyl)methanamine?
The IUPAC name of (3-bromo-4-pentoxyphenyl)methanamine (CID 63047212) is (3-bromo-4-pentoxyphenyl)methanamine.
What is the SMILES notation for (3-bromo-4-pentoxyphenyl)methanamine?
The canonical SMILES for (3-bromo-4-pentoxyphenyl)methanamine is CCCCCOc1ccc(CN)cc1Br.
What is the InChIKey of (3-bromo-4-pentoxyphenyl)methanamine?
The InChIKey is HNOQSNZHLJWXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-2-3-4-7-15-12-6-5-10(9-14)8-11(12)13/h5-6,8H,2-4,7,9,14H2,1H3.
What are the key properties of (3-bromo-4-pentoxyphenyl)methanamine?
(3-bromo-4-pentoxyphenyl)methanamine has a molecular weight of 272.19 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-pentoxyphenyl)methanamine is sourced from PubChem (CID 63047212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).