5-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]pentan-1-ol

C17H29BrN2O — CID 107200490

IUPAC5-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]pentan-1-ol
SMILESCCCNC(C)c1ccc(N(C)CCCCCO)c(Br)c1
InChIInChI=1S/C17H29BrN2O/c1-4-10-19-14(2)15-8-9-17(16(18)13-15)20(3)11-6-5-7-12-21/h8-9,13-14,19,21H,4-7,10-12H2,1-3H3
InChIKeyQOVHCJUNPAJQDJ-UHFFFAOYSA-N
MW357.34 g/mol
LogP4.11
Rot. Bonds10

About 5-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]pentan-1-ol

5-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]pentan-1-ol (PubChem CID 107200490) has the molecular formula C17H29BrN2O and a molecular weight of 357.34 g/mol. Its IUPAC name is 5-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]pentan-1-ol.

Molecular Properties

Compound Name5-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]pentan-1-ol
PubChem CID107200490
Molecular FormulaC17H29BrN2O
Molecular Weight357.34 g/mol
Exact Mass356.15
IUPAC Name5-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]pentan-1-ol
SMILESCCCNC(C)c1ccc(N(C)CCCCCO)c(Br)c1
InChIInChI=1S/C17H29BrN2O/c1-4-10-19-14(2)15-8-9-17(16(18)13-15)20(3)11-6-5-7-12-21/h8-9,13-14,19,21H,4-7,10-12H2,1-3H3
InChIKeyQOVHCJUNPAJQDJ-UHFFFAOYSA-N
XLogP4.11
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-pentylaniline
CID 63532676
1-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]-2-methylpropan-2-ol
CID 79388032
2-bromo-N-propan-2-yl-N-propyl-4-[1-(propylamino)ethyl]aniline
CID 63533861
2-bromo-N-(1-methoxypropan-2-yl)-N-methyl-4-[1-(propylamino)ethyl]aniline
CID 62912193
2-fluoro-N-methyl-N-propyl-4-[1-(propylamino)ethyl]aniline
CID 43284666
5-[5-hydroxypentyl(methyl)amino]-2-[1-(propylamino)ethyl]phenol
CID 107200476
2-bromo-4-[1-(ethylamino)ethyl]-N,N-dipropylaniline
CID 63532672
N-methyl-N-pentyl-4-[1-(propylamino)ethyl]aniline
CID 43295026
2-[4-(1-aminoethyl)-2-bromo-N-methylanilino]ethanol
CID 62909377
3-bromo-4-[5-hydroxypentyl(methyl)amino]benzenecarbothioamide
CID 107199792
2-bromo-N-(cyclopropylmethyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline
CID 63533743
2-[2-bromo-4-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol
CID 113373840

Frequently Asked Questions

What is the IUPAC name of 5-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]pentan-1-ol?
The IUPAC name of 5-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]pentan-1-ol (CID 107200490) is 5-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]pentan-1-ol.
What is the SMILES notation for 5-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]pentan-1-ol?
The canonical SMILES for 5-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]pentan-1-ol is CCCNC(C)c1ccc(N(C)CCCCCO)c(Br)c1.
What is the InChIKey of 5-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]pentan-1-ol?
The InChIKey is QOVHCJUNPAJQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN2O/c1-4-10-19-14(2)15-8-9-17(16(18)13-15)20(3)11-6-5-7-12-21/h8-9,13-14,19,21H,4-7,10-12H2,1-3H3.
What are the key properties of 5-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]pentan-1-ol?
5-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]pentan-1-ol has a molecular weight of 357.34 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]pentan-1-ol is sourced from PubChem (CID 107200490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).