N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine;hydrochloride

C26H45ClN2O — CID 54603892

IUPACN-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine;hydrochloride
SMILESCCN(CC)CCOc1ccc(CNC(C)CCC2=C(C)CCCC2(C)C)cc1.Cl
InChIInChI=1S/C26H44N2O.ClH/c1-7-28(8-2)18-19-29-24-14-12-23(13-15-24)20-27-22(4)11-16-25-21(3)10-9-17-26(25,5)6;/h12-15,22,27H,7-11,16-20H2,1-6H3;1H
InChIKeyBDAABEHTPRICMK-UHFFFAOYSA-N
MW437.11 g/mol
LogP6.61
Rot. Bonds12

About N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine;hydrochloride

N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine;hydrochloride (PubChem CID 54603892) has the molecular formula C26H45ClN2O and a molecular weight of 437.11 g/mol. Its IUPAC name is N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine;hydrochloride
PubChem CID54603892
Molecular FormulaC26H45ClN2O
Molecular Weight437.11 g/mol
Exact Mass436.32
IUPAC NameN-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine;hydrochloride
SMILESCCN(CC)CCOc1ccc(CNC(C)CCC2=C(C)CCCC2(C)C)cc1.Cl
InChIInChI=1S/C26H44N2O.ClH/c1-7-28(8-2)18-19-29-24-14-12-23(13-15-24)20-27-22(4)11-16-25-21(3)10-9-17-26(25,5)6;/h12-15,22,27H,7-11,16-20H2,1-6H3;1H
InChIKeyBDAABEHTPRICMK-UHFFFAOYSA-N
XLogP6.61
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.11
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-methyl-N-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine
CID 92529681
4-[4-[2-(diethylamino)ethoxy]phenyl]butan-2-ol
CID 43504128
1-N,1-N-diethyl-4-N-[(4-phenylmethoxyphenyl)methyl]pentane-1,4-diamine
CID 3653274
N-ethyl-N-[2-[4-[(propan-2-ylamino)methyl]phenoxy]ethyl]cyclopropanamine
CID 62422023
4-methoxy-N-[(4-propoxyphenyl)methyl]butan-2-amine
CID 62733175
4-ethylsulfanyl-N-[(4-propoxyphenyl)methyl]butan-2-amine
CID 115660473
1-[4-[2-(diethylamino)ethoxy]phenyl]-N,N-dimethylpropan-2-amine
CID 3079535
2-[4-[2-(diethylamino)ethoxy]phenyl]ethanamine
CID 10752321
(2S)-N-[(4-propoxyphenyl)methyl]butan-2-amine
CID 28610490
2-[4-[2-(diethylamino)ethoxy]phenyl]acetaldehyde
CID 86033023
(2R)-N-[(4-propoxyphenyl)methyl]butan-2-amine
CID 28610492
4-[4-[2-(dimethylamino)ethoxy]phenyl]-N-propylbutan-2-amine
CID 43279821

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine;hydrochloride?
The IUPAC name of N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine;hydrochloride (CID 54603892) is N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine;hydrochloride.
What is the SMILES notation for N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine;hydrochloride?
The canonical SMILES for N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine;hydrochloride is CCN(CC)CCOc1ccc(CNC(C)CCC2=C(C)CCCC2(C)C)cc1.Cl.
What is the InChIKey of N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine;hydrochloride?
The InChIKey is BDAABEHTPRICMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N2O.ClH/c1-7-28(8-2)18-19-29-24-14-12-23(13-15-24)20-27-22(4)11-16-25-21(3)10-9-17-26(25,5)6;/h12-15,22,27H,7-11,16-20H2,1-6H3;1H.
What are the key properties of N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine;hydrochloride?
N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine;hydrochloride has a molecular weight of 437.11 g/mol, XLogP of 6.61, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-amine;hydrochloride is sourced from PubChem (CID 54603892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).