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

C16H27N3 — CID 43281328

IUPACN-[[2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccccc1N1CCCN(C)CC1
InChIInChI=1S/C16H27N3/c1-3-9-17-14-15-7-4-5-8-16(15)19-11-6-10-18(2)12-13-19/h4-5,7-8,17H,3,6,9-14H2,1-2H3
InChIKeyQLUFNNSQHKHYST-UHFFFAOYSA-N
MW261.41 g/mol
LogP2.33
Rot. Bonds5

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

N-[[2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine (PubChem CID 43281328) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is N-[[2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine
PubChem CID43281328
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC NameN-[[2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccccc1N1CCCN(C)CC1
InChIInChI=1S/C16H27N3/c1-3-9-17-14-15-7-4-5-8-16(15)19-11-6-10-18(2)12-13-19/h4-5,7-8,17H,3,6,9-14H2,1-2H3
InChIKeyQLUFNNSQHKHYST-UHFFFAOYSA-N
XLogP2.33
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 43585499
N',N'-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]ethane-1,2-diamine
CID 43220494
2-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 63059430
[1-[2-(propylaminomethyl)phenyl]piperidin-3-yl]methanol
CID 43590495
N-[[6-methyl-4-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]propan-1-amine
CID 81250058
N-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 114847273
1-methyl-4-(2-propylphenyl)piperazine
CID 21034052
N-[[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine
CID 43281323
N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]propan-1-amine
CID 62286453
2-ethoxy-N-[(2-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 43778380
1-[1-[2-(propylaminomethyl)phenyl]piperidin-4-yl]ethanol
CID 106836661
N-[[3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]methyl]propan-1-amine
CID 105388920

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine (CID 43281328) is N-[[2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine is CCCNCc1ccccc1N1CCCN(C)CC1.
What is the InChIKey of N-[[2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine?
The InChIKey is QLUFNNSQHKHYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-3-9-17-14-15-7-4-5-8-16(15)19-11-6-10-18(2)12-13-19/h4-5,7-8,17H,3,6,9-14H2,1-2H3.
What are the key properties of N-[[2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine?
N-[[2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine has a molecular weight of 261.41 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 43281328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).