(4-bromophenyl)-[2-(dimethylamino)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone;hydrochloride

C25H34BrClN2O2 — CID 18434159

IUPAC(4-bromophenyl)-[2-(dimethylamino)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone;hydrochloride
SMILESC=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(N(C)C)c1.Cl
InChIInChI=1S/C25H33BrN2O2.ClH/c1-5-16-28(4)17-8-6-7-9-18-30-22-14-15-23(24(19-22)27(2)3)25(29)20-10-12-21(26)13-11-20;/h5,10-15,19H,1,6-9,16-18H2,2-4H3;1H
InChIKeyZNPVOIDMSYUURM-UHFFFAOYSA-N
MW509.92 g/mol
LogP6.22
Rot. Bonds13

About (4-bromophenyl)-[2-(dimethylamino)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone;hydrochloride

(4-bromophenyl)-[2-(dimethylamino)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone;hydrochloride (PubChem CID 18434159) has the molecular formula C25H34BrClN2O2 and a molecular weight of 509.92 g/mol. Its IUPAC name is (4-bromophenyl)-[2-(dimethylamino)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-bromophenyl)-[2-(dimethylamino)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone;hydrochloride
PubChem CID18434159
Molecular FormulaC25H34BrClN2O2
Molecular Weight509.92 g/mol
Exact Mass508.15
IUPAC Name(4-bromophenyl)-[2-(dimethylamino)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone;hydrochloride
SMILESC=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(N(C)C)c1.Cl
InChIInChI=1S/C25H33BrN2O2.ClH/c1-5-16-28(4)17-8-6-7-9-18-30-22-14-15-23(24(19-22)27(2)3)25(29)20-10-12-21(26)13-11-20;/h5,10-15,19H,1,6-9,16-18H2,2-4H3;1H
InChIKeyZNPVOIDMSYUURM-UHFFFAOYSA-N
XLogP6.22
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.92
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-bromobenzoyl)-5-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]formamide
CID 18434191
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone
CID 19043715
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone;hydrobromide
CID 19043714
(4-bromophenyl)-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]-2-methylsulfanylphenyl]methanone;(E)-but-2-enedioic acid
CID 18434294
[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-phenylmethanone
CID 10981049
[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-phenylmethanone;hydrobromide
CID 45261576
(4-bromophenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68614365
6-[4-[(4-bromophenyl)methyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine
CID 57165433
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]-2-methylsulfanylphenyl]methanone
CID 54072976
N-[4-(4-bromobenzoyl)-2-fluorophenyl]-N-[6-[methyl(prop-2-enyl)amino]hexyl]acetamide;hydrobromide
CID 18434123
6-[[4-(4-bromophenyl)-1,4-dihydroquinazolin-7-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine
CID 67684787
3-[6-[methyl(prop-2-enyl)amino]hexoxy]aniline
CID 140979271

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[2-(dimethylamino)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone;hydrochloride?
The IUPAC name of (4-bromophenyl)-[2-(dimethylamino)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone;hydrochloride (CID 18434159) is (4-bromophenyl)-[2-(dimethylamino)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone;hydrochloride.
What is the SMILES notation for (4-bromophenyl)-[2-(dimethylamino)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone;hydrochloride?
The canonical SMILES for (4-bromophenyl)-[2-(dimethylamino)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone;hydrochloride is C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(N(C)C)c1.Cl.
What is the InChIKey of (4-bromophenyl)-[2-(dimethylamino)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone;hydrochloride?
The InChIKey is ZNPVOIDMSYUURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN2O2.ClH/c1-5-16-28(4)17-8-6-7-9-18-30-22-14-15-23(24(19-22)27(2)3)25(29)20-10-12-21(26)13-11-20;/h5,10-15,19H,1,6-9,16-18H2,2-4H3;1H.
What are the key properties of (4-bromophenyl)-[2-(dimethylamino)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone;hydrochloride?
(4-bromophenyl)-[2-(dimethylamino)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone;hydrochloride has a molecular weight of 509.92 g/mol, XLogP of 6.22, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[2-(dimethylamino)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone;hydrochloride is sourced from PubChem (CID 18434159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).