1-[(2,4-diethoxy-3-methylphenyl)methyl]azepan-4-amine;dihydrochloride

C18H32Cl2N2O2 — CID 154900992

IUPAC1-[(2,4-diethoxy-3-methylphenyl)methyl]azepan-4-amine;dihydrochloride
SMILESCCOc1ccc(CN2CCCC(N)CC2)c(OCC)c1C.Cl.Cl
InChIInChI=1S/C18H30N2O2.2ClH/c1-4-21-17-9-8-15(18(14(17)3)22-5-2)13-20-11-6-7-16(19)10-12-20;;/h8-9,16H,4-7,10-13,19H2,1-3H3;2*1H
InChIKeyBUTJXNOLCPOWOM-UHFFFAOYSA-N
MW379.37 g/mol
LogP3.95
Rot. Bonds6

About 1-[(2,4-diethoxy-3-methylphenyl)methyl]azepan-4-amine;dihydrochloride

1-[(2,4-diethoxy-3-methylphenyl)methyl]azepan-4-amine;dihydrochloride (PubChem CID 154900992) has the molecular formula C18H32Cl2N2O2 and a molecular weight of 379.37 g/mol. Its IUPAC name is 1-[(2,4-diethoxy-3-methylphenyl)methyl]azepan-4-amine;dihydrochloride.

Molecular Properties

Compound Name1-[(2,4-diethoxy-3-methylphenyl)methyl]azepan-4-amine;dihydrochloride
PubChem CID154900992
Molecular FormulaC18H32Cl2N2O2
Molecular Weight379.37 g/mol
Exact Mass378.18
IUPAC Name1-[(2,4-diethoxy-3-methylphenyl)methyl]azepan-4-amine;dihydrochloride
SMILESCCOc1ccc(CN2CCCC(N)CC2)c(OCC)c1C.Cl.Cl
InChIInChI=1S/C18H30N2O2.2ClH/c1-4-21-17-9-8-15(18(14(17)3)22-5-2)13-20-11-6-7-16(19)10-12-20;;/h8-9,16H,4-7,10-13,19H2,1-3H3;2*1H
InChIKeyBUTJXNOLCPOWOM-UHFFFAOYSA-N
XLogP3.95
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methoxynaphthalen-1-yl)methyl]piperidin-4-amine
CID 67702775
2-[2-[(4-aminoazepan-1-yl)methyl]phenoxy]ethanol;dihydrochloride
CID 154900743
1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-amine
CID 68821598
(3S)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-methylpiperidine
CID 26458149
2-[(3-aminopiperidin-1-yl)methyl]-6-ethoxyphenol
CID 61296269
(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 171624938
1-[(2-ethoxy-3,4-dimethylphenyl)methyl]piperazine
CID 117374509
1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(2-ethoxyphenyl)piperazine
CID 1240306
1-[(2-butoxyphenyl)methyl]piperidin-4-amine
CID 39257236
[(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]methanamine
CID 171625000
1-[(2-methoxyphenyl)methyl]piperidin-4-amine
CID 70277411
(3aR,6S,7aS)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 119064553

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-diethoxy-3-methylphenyl)methyl]azepan-4-amine;dihydrochloride?
The IUPAC name of 1-[(2,4-diethoxy-3-methylphenyl)methyl]azepan-4-amine;dihydrochloride (CID 154900992) is 1-[(2,4-diethoxy-3-methylphenyl)methyl]azepan-4-amine;dihydrochloride.
What is the SMILES notation for 1-[(2,4-diethoxy-3-methylphenyl)methyl]azepan-4-amine;dihydrochloride?
The canonical SMILES for 1-[(2,4-diethoxy-3-methylphenyl)methyl]azepan-4-amine;dihydrochloride is CCOc1ccc(CN2CCCC(N)CC2)c(OCC)c1C.Cl.Cl.
What is the InChIKey of 1-[(2,4-diethoxy-3-methylphenyl)methyl]azepan-4-amine;dihydrochloride?
The InChIKey is BUTJXNOLCPOWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2.2ClH/c1-4-21-17-9-8-15(18(14(17)3)22-5-2)13-20-11-6-7-16(19)10-12-20;;/h8-9,16H,4-7,10-13,19H2,1-3H3;2*1H.
What are the key properties of 1-[(2,4-diethoxy-3-methylphenyl)methyl]azepan-4-amine;dihydrochloride?
1-[(2,4-diethoxy-3-methylphenyl)methyl]azepan-4-amine;dihydrochloride has a molecular weight of 379.37 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-diethoxy-3-methylphenyl)methyl]azepan-4-amine;dihydrochloride is sourced from PubChem (CID 154900992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).