N-[[4-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-2-methylpropan-1-amine

C17H28ClN3 — CID 114847720

IUPACN-[[4-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Cl)cc1N1CCCN(C)CC1
InChIInChI=1S/C17H28ClN3/c1-14(2)12-19-13-15-5-6-16(18)11-17(15)21-8-4-7-20(3)9-10-21/h5-6,11,14,19H,4,7-10,12-13H2,1-3H3
InChIKeyFPHCWZWLJRCGGD-UHFFFAOYSA-N
MW309.89 g/mol
LogP3.23
Rot. Bonds5

About N-[[4-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-2-methylpropan-1-amine

N-[[4-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 114847720) has the molecular formula C17H28ClN3 and a molecular weight of 309.89 g/mol. Its IUPAC name is N-[[4-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID114847720
Molecular FormulaC17H28ClN3
Molecular Weight309.89 g/mol
Exact Mass309.20
IUPAC NameN-[[4-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Cl)cc1N1CCCN(C)CC1
InChIInChI=1S/C17H28ClN3/c1-14(2)12-19-13-15-5-6-16(18)11-17(15)21-8-4-7-20(3)9-10-21/h5-6,11,14,19H,4,7-10,12-13H2,1-3H3
InChIKeyFPHCWZWLJRCGGD-UHFFFAOYSA-N
XLogP3.23
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.89
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]piperidin-4-yl]methanol
CID 114847856
2-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 63059430
2-methyl-N-[[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]propan-1-amine
CID 62278791
4-chloro-2-(4-methyl-1,4-diazepan-1-yl)aniline
CID 115468464
N-[[4-chloro-2-(2-ethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 114847936
N-[[4-chloro-2-(4-chloropyrazol-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 114854309
N-[[4-chloro-2-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 103499371
N-[[4-chloro-2-(4-ethylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 114847648
N-[[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-2-amine
CID 43280393
2-[4-[5-chloro-2-(ethylaminomethyl)phenyl]piperazin-1-yl]ethanol
CID 114848526
N-[[5-chloro-2-(4-ethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 114848840
2-[4-[5-chloro-2-(methylaminomethyl)phenyl]-1,4-diazepan-1-yl]ethanol
CID 107223737

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[4-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-2-methylpropan-1-amine (CID 114847720) is N-[[4-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[4-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[4-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccc(Cl)cc1N1CCCN(C)CC1.
What is the InChIKey of N-[[4-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is FPHCWZWLJRCGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN3/c1-14(2)12-19-13-15-5-6-16(18)11-17(15)21-8-4-7-20(3)9-10-21/h5-6,11,14,19H,4,7-10,12-13H2,1-3H3.
What are the key properties of N-[[4-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-2-methylpropan-1-amine?
N-[[4-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 309.89 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114847720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).