N-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]propan-1-amine

C17H29N3 — CID 62419784

IUPACN-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(CN2CCCN(C)CC2)c1
InChIInChI=1S/C17H29N3/c1-3-8-18-14-16-6-4-7-17(13-16)15-20-10-5-9-19(2)11-12-20/h4,6-7,13,18H,3,5,8-12,14-15H2,1-2H3
InChIKeyJRDNGFBQFPJVDQ-UHFFFAOYSA-N
MW275.44 g/mol
LogP2.32
Rot. Bonds6

About N-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]propan-1-amine

N-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]propan-1-amine (PubChem CID 62419784) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is N-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]propan-1-amine
PubChem CID62419784
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC NameN-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(CN2CCCN(C)CC2)c1
InChIInChI=1S/C17H29N3/c1-3-8-18-14-16-6-4-7-17(13-16)15-20-10-5-9-19(2)11-12-20/h4,6-7,13,18H,3,5,8-12,14-15H2,1-2H3
InChIKeyJRDNGFBQFPJVDQ-UHFFFAOYSA-N
XLogP2.32
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 52.32
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-[[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 62433616
N-[[3-[(4-propylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine
CID 62425610
1-[(3-chlorophenyl)methyl]-4-methyl-1,4-diazepane
CID 764025
N,1-dimethyl-N-[[3-(propylaminomethyl)phenyl]methyl]piperidin-4-amine
CID 62423017
N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propan-1-amine
CID 55069752
[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid
CID 54971146
N-[[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]methyl]propan-1-amine
CID 66370234
N-[[5-methyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
CID 80728262
N-[[3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]ethanamine
CID 62974479
N-[[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine
CID 43281323
1-methyl-4-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine
CID 141348331
N-[[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine
CID 62433615

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]propan-1-amine (CID 62419784) is N-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]propan-1-amine is CCCNCc1cccc(CN2CCCN(C)CC2)c1.
What is the InChIKey of N-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]propan-1-amine?
The InChIKey is JRDNGFBQFPJVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3/c1-3-8-18-14-16-6-4-7-17(13-16)15-20-10-5-9-19(2)11-12-20/h4,6-7,13,18H,3,5,8-12,14-15H2,1-2H3.
What are the key properties of N-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]propan-1-amine?
N-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]propan-1-amine has a molecular weight of 275.44 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 62419784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).