3-chloro-2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]aniline

C14H22ClN3 — CID 114086305

IUPAC3-chloro-2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]aniline
SMILESCC1CN(C)CCCN1Cc1c(N)cccc1Cl
InChIInChI=1S/C14H22ClN3/c1-11-9-17(2)7-4-8-18(11)10-12-13(15)5-3-6-14(12)16/h3,5-6,11H,4,7-10,16H2,1-2H3
InChIKeyDLDLUWZUPLBCER-UHFFFAOYSA-N
MW267.80 g/mol
LogP2.45
Rot. Bonds2

About 3-chloro-2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]aniline

3-chloro-2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]aniline (PubChem CID 114086305) has the molecular formula C14H22ClN3 and a molecular weight of 267.80 g/mol. Its IUPAC name is 3-chloro-2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]aniline
PubChem CID114086305
Molecular FormulaC14H22ClN3
Molecular Weight267.80 g/mol
Exact Mass267.15
IUPAC Name3-chloro-2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]aniline
SMILESCC1CN(C)CCCN1Cc1c(N)cccc1Cl
InChIInChI=1S/C14H22ClN3/c1-11-9-17(2)7-4-8-18(11)10-12-13(15)5-3-6-14(12)16/h3,5-6,11H,4,7-10,16H2,1-2H3
InChIKeyDLDLUWZUPLBCER-UHFFFAOYSA-N
XLogP2.45
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-6-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]pyridin-2-amine
CID 114087556
3-chloro-2-[(2-cyclopentylpyrrolidin-1-yl)methyl]aniline
CID 63745763
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-chloroaniline
CID 102725465
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-3-chloroaniline
CID 63746772
3-chloro-2-[(3-ethylpiperidin-1-yl)methyl]aniline
CID 63745585
3-chloro-2-[(2-methylmorpholin-4-yl)methyl]aniline
CID 63747624
3-chloro-2-[(4-ethylpiperazin-1-yl)methyl]aniline
CID 63745580
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3-chloroaniline
CID 63745414
[2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]-3-pyridinyl]methanamine
CID 114199136
1-benzyl-2,4-dimethylpiperazine;ethane
CID 145145723
2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]-3-chlorophenol
CID 113277028
2-(2,6-dichlorophenyl)-5-[(2,4-dimethylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 71877507

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]aniline?
The IUPAC name of 3-chloro-2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]aniline (CID 114086305) is 3-chloro-2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]aniline?
The canonical SMILES for 3-chloro-2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]aniline is CC1CN(C)CCCN1Cc1c(N)cccc1Cl.
What is the InChIKey of 3-chloro-2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]aniline?
The InChIKey is DLDLUWZUPLBCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3/c1-11-9-17(2)7-4-8-18(11)10-12-13(15)5-3-6-14(12)16/h3,5-6,11H,4,7-10,16H2,1-2H3.
What are the key properties of 3-chloro-2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]aniline?
3-chloro-2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]aniline has a molecular weight of 267.80 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]aniline is sourced from PubChem (CID 114086305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).