1-[4-(aminomethyl)-2-bromophenoxy]-3-butoxypropan-2-ol

C14H22BrNO3 — CID 107262319

IUPAC1-[4-(aminomethyl)-2-bromophenoxy]-3-butoxypropan-2-ol
SMILESCCCCOCC(O)COc1ccc(CN)cc1Br
InChIInChI=1S/C14H22BrNO3/c1-2-3-6-18-9-12(17)10-19-14-5-4-11(8-16)7-13(14)15/h4-5,7,12,17H,2-3,6,8-10,16H2,1H3
InChIKeyCVCQHVBXEKCARP-UHFFFAOYSA-N
MW332.24 g/mol
LogP2.46
Rot. Bonds9

About 1-[4-(aminomethyl)-2-bromophenoxy]-3-butoxypropan-2-ol

1-[4-(aminomethyl)-2-bromophenoxy]-3-butoxypropan-2-ol (PubChem CID 107262319) has the molecular formula C14H22BrNO3 and a molecular weight of 332.24 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-2-bromophenoxy]-3-butoxypropan-2-ol.

Molecular Properties

Compound Name1-[4-(aminomethyl)-2-bromophenoxy]-3-butoxypropan-2-ol
PubChem CID107262319
Molecular FormulaC14H22BrNO3
Molecular Weight332.24 g/mol
Exact Mass331.08
IUPAC Name1-[4-(aminomethyl)-2-bromophenoxy]-3-butoxypropan-2-ol
SMILESCCCCOCC(O)COc1ccc(CN)cc1Br
InChIInChI=1S/C14H22BrNO3/c1-2-3-6-18-9-12(17)10-19-14-5-4-11(8-16)7-13(14)15/h4-5,7,12,17H,2-3,6,8-10,16H2,1H3
InChIKeyCVCQHVBXEKCARP-UHFFFAOYSA-N
XLogP2.46
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-(aminomethyl)-2-bromophenoxy]-3-butoxypropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(aminomethyl)-2,6-dibromophenoxy]-3-butoxypropan-2-ol
CID 107741471
1-butoxy-3-[2-chloro-4-(hydroxymethyl)phenoxy]propan-2-ol
CID 107263397
(3-bromo-4-pentoxyphenyl)methanamine
CID 63047212
1-[5-(aminomethyl)-2-nitrophenoxy]-3-butoxypropan-2-ol
CID 107262316
1-[3-(aminomethyl)phenoxy]-3-butoxypropan-2-ol
CID 43531638
1-[2-(aminomethyl)-4-fluorophenoxy]-3-butoxypropan-2-ol
CID 107694736
1-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-3-butoxypropan-2-ol
CID 107263393
1-[3-(aminomethyl)phenoxy]-3-heptoxypropan-2-ol
CID 43531590
1-[4-(aminomethyl)phenoxy]-3-(2-propoxyethoxy)propan-2-ol
CID 63685060
1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106988607
1-(2,4-dichlorophenoxy)-3-pentoxypropan-2-ol
CID 71384988
1-[2-bromo-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol
CID 63928342

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-2-bromophenoxy]-3-butoxypropan-2-ol?
The IUPAC name of 1-[4-(aminomethyl)-2-bromophenoxy]-3-butoxypropan-2-ol (CID 107262319) is 1-[4-(aminomethyl)-2-bromophenoxy]-3-butoxypropan-2-ol.
What is the SMILES notation for 1-[4-(aminomethyl)-2-bromophenoxy]-3-butoxypropan-2-ol?
The canonical SMILES for 1-[4-(aminomethyl)-2-bromophenoxy]-3-butoxypropan-2-ol is CCCCOCC(O)COc1ccc(CN)cc1Br.
What is the InChIKey of 1-[4-(aminomethyl)-2-bromophenoxy]-3-butoxypropan-2-ol?
The InChIKey is CVCQHVBXEKCARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3/c1-2-3-6-18-9-12(17)10-19-14-5-4-11(8-16)7-13(14)15/h4-5,7,12,17H,2-3,6,8-10,16H2,1H3.
What are the key properties of 1-[4-(aminomethyl)-2-bromophenoxy]-3-butoxypropan-2-ol?
1-[4-(aminomethyl)-2-bromophenoxy]-3-butoxypropan-2-ol has a molecular weight of 332.24 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-2-bromophenoxy]-3-butoxypropan-2-ol is sourced from PubChem (CID 107262319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).