1-N-[2-[(5-methylcyclohexa-1,4-dien-1-yl)methoxy]ethyl]-1-phenylpropane-1,2-diamine

C19H28N2O — CID 123820541

IUPAC1-N-[2-[(5-methylcyclohexa-1,4-dien-1-yl)methoxy]ethyl]-1-phenylpropane-1,2-diamine
SMILESCC1=CCC=C(COCCNC(c2ccccc2)C(C)N)C1
InChIInChI=1S/C19H28N2O/c1-15-7-6-8-17(13-15)14-22-12-11-21-19(16(2)20)18-9-4-3-5-10-18/h3-5,7-10,16,19,21H,6,11-14,20H2,1-2H3
InChIKeyOUEQYAIBMZPIBQ-UHFFFAOYSA-N
MW300.45 g/mol
LogP3.35
Rot. Bonds8

About 1-N-[2-[(5-methylcyclohexa-1,4-dien-1-yl)methoxy]ethyl]-1-phenylpropane-1,2-diamine

1-N-[2-[(5-methylcyclohexa-1,4-dien-1-yl)methoxy]ethyl]-1-phenylpropane-1,2-diamine (PubChem CID 123820541) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is 1-N-[2-[(5-methylcyclohexa-1,4-dien-1-yl)methoxy]ethyl]-1-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-[(5-methylcyclohexa-1,4-dien-1-yl)methoxy]ethyl]-1-phenylpropane-1,2-diamine
PubChem CID123820541
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name1-N-[2-[(5-methylcyclohexa-1,4-dien-1-yl)methoxy]ethyl]-1-phenylpropane-1,2-diamine
SMILESCC1=CCC=C(COCCNC(c2ccccc2)C(C)N)C1
InChIInChI=1S/C19H28N2O/c1-15-7-6-8-17(13-15)14-22-12-11-21-19(16(2)20)18-9-4-3-5-10-18/h3-5,7-10,16,19,21H,6,11-14,20H2,1-2H3
InChIKeyOUEQYAIBMZPIBQ-UHFFFAOYSA-N
XLogP3.35
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(1S,2S)-2-[4-(5-methylcyclohexa-1,4-dien-1-yl)butylamino]-1,2-diphenylethyl]benzenesulfonamide
CID 150853992
4-methyl-N-[2-[2-[(4-methylcyclohexa-1,3-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide
CID 153496176
N-[2-(2,2-difluoroethoxy)ethyl]-2-methyl-1-phenylpropan-1-amine
CID 102977075
(1R)-N-(2-methoxyethyl)-2-methyl-1-phenylpropan-1-amine
CID 93043964
(2R,3S)-3-amino-1-[2-(4-methylphenyl)ethylamino]-1-phenylbutan-2-ol
CID 70143967
2-[2-[[(4-methylphenyl)-phenylmethyl]amino]ethoxy]ethanol
CID 110878023
1-chloro-N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]methanesulfonamide;ruthenium(2+)
CID 175808333
N-[2-(cyclopropylmethoxy)ethyl]-1-phenylethanamine
CID 115638914
N-[2-(3-methylbutoxy)ethyl]-1-phenylethanamine
CID 61483773
N'-methyl-N-(2-methyl-1-phenylpropyl)-N'-propan-2-ylethane-1,2-diamine
CID 62636093
carbanide;chlororuthenium(3+);N-[(1S,2S)-2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-[2,4,6-tri(propan-2-yl)phenyl]sulfonylazanide
CID 161099840
N'-[(1R)-1-phenylethyl]-N-(2-phenylmethoxyethyl)ethane-1,2-diamine
CID 11850166

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[(5-methylcyclohexa-1,4-dien-1-yl)methoxy]ethyl]-1-phenylpropane-1,2-diamine?
The IUPAC name of 1-N-[2-[(5-methylcyclohexa-1,4-dien-1-yl)methoxy]ethyl]-1-phenylpropane-1,2-diamine (CID 123820541) is 1-N-[2-[(5-methylcyclohexa-1,4-dien-1-yl)methoxy]ethyl]-1-phenylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[2-[(5-methylcyclohexa-1,4-dien-1-yl)methoxy]ethyl]-1-phenylpropane-1,2-diamine?
The canonical SMILES for 1-N-[2-[(5-methylcyclohexa-1,4-dien-1-yl)methoxy]ethyl]-1-phenylpropane-1,2-diamine is CC1=CCC=C(COCCNC(c2ccccc2)C(C)N)C1.
What is the InChIKey of 1-N-[2-[(5-methylcyclohexa-1,4-dien-1-yl)methoxy]ethyl]-1-phenylpropane-1,2-diamine?
The InChIKey is OUEQYAIBMZPIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O/c1-15-7-6-8-17(13-15)14-22-12-11-21-19(16(2)20)18-9-4-3-5-10-18/h3-5,7-10,16,19,21H,6,11-14,20H2,1-2H3.
What are the key properties of 1-N-[2-[(5-methylcyclohexa-1,4-dien-1-yl)methoxy]ethyl]-1-phenylpropane-1,2-diamine?
1-N-[2-[(5-methylcyclohexa-1,4-dien-1-yl)methoxy]ethyl]-1-phenylpropane-1,2-diamine has a molecular weight of 300.45 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-[(5-methylcyclohexa-1,4-dien-1-yl)methoxy]ethyl]-1-phenylpropane-1,2-diamine is sourced from PubChem (CID 123820541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).