2-(3,4-dichlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine

C14H21Cl2N3 — CID 43105682

IUPAC2-(3,4-dichlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine
SMILESCN1CCCN(C(CN)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H21Cl2N3/c1-18-5-2-6-19(8-7-18)14(10-17)11-3-4-12(15)13(16)9-11/h3-4,9,14H,2,5-8,10,17H2,1H3
InChIKeyHXWYMDIUTYAIHQ-UHFFFAOYSA-N
MW302.25 g/mol
LogP2.63
Rot. Bonds3

About 2-(3,4-dichlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine

2-(3,4-dichlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine (PubChem CID 43105682) has the molecular formula C14H21Cl2N3 and a molecular weight of 302.25 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine
PubChem CID43105682
Molecular FormulaC14H21Cl2N3
Molecular Weight302.25 g/mol
Exact Mass301.11
IUPAC Name2-(3,4-dichlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine
SMILESCN1CCCN(C(CN)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H21Cl2N3/c1-18-5-2-6-19(8-7-18)14(10-17)11-3-4-12(15)13(16)9-11/h3-4,9,14H,2,5-8,10,17H2,1H3
InChIKeyHXWYMDIUTYAIHQ-UHFFFAOYSA-N
XLogP2.63
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanamine
CID 65021681
2-(4-methyl-1,4-diazepan-1-yl)-2-naphthalen-2-ylethanamine
CID 43209319
2-(3,4-dichlorophenyl)-2-(4-methylazepan-1-yl)ethanamine
CID 55248238
2-(3-chloro-4-methylphenyl)-2-piperidin-1-ylethanamine
CID 106817233
2-(azocan-1-yl)-2-(3-chloro-4-methylphenyl)ethanamine
CID 106817246
2-(4-methyl-1,4-diazepan-1-yl)-2-quinolin-6-ylethanamine
CID 63968294
2-(4-cyclopropylpiperazin-1-yl)-2-(3,4-dichlorophenyl)ethanamine
CID 61441053
2-(4-methyl-1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)ethanamine
CID 43131514
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylpiperazin-1-yl)ethanamine
CID 16641482
2-(4-methyl-1,4-diazepan-1-yl)-2-(3-propan-2-yloxyphenyl)ethanamine
CID 61210753
2-(3,4-dichlorophenyl)-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanamine
CID 79166030
2-(3,4-dichlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 43080008

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine?
The IUPAC name of 2-(3,4-dichlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine (CID 43105682) is 2-(3,4-dichlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine?
The canonical SMILES for 2-(3,4-dichlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine is CN1CCCN(C(CN)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine?
The InChIKey is HXWYMDIUTYAIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2N3/c1-18-5-2-6-19(8-7-18)14(10-17)11-3-4-12(15)13(16)9-11/h3-4,9,14H,2,5-8,10,17H2,1H3.
What are the key properties of 2-(3,4-dichlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine?
2-(3,4-dichlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine has a molecular weight of 302.25 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-2-(4-methyl-1,4-diazepan-1-yl)ethanamine is sourced from PubChem (CID 43105682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).