[3-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]methanamine

C16H27N3O — CID 43253676

IUPAC[3-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]methanamine
SMILESCN1CCCN(CCCOc2cccc(CN)c2)CC1
InChIInChI=1S/C16H27N3O/c1-18-7-3-8-19(11-10-18)9-4-12-20-16-6-2-5-15(13-16)14-17/h2,5-6,13H,3-4,7-12,14,17H2,1H3
InChIKeyMRGVHQYNQKEEBV-UHFFFAOYSA-N
MW277.41 g/mol
LogP1.55
Rot. Bonds6

About [3-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]methanamine

[3-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]methanamine (PubChem CID 43253676) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is [3-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]methanamine
PubChem CID43253676
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name[3-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]methanamine
SMILESCN1CCCN(CCCOc2cccc(CN)c2)CC1
InChIInChI=1S/C16H27N3O/c1-18-7-3-8-19(11-10-18)9-4-12-20-16-6-2-5-15(13-16)14-17/h2,5-6,13H,3-4,7-12,14,17H2,1H3
InChIKeyMRGVHQYNQKEEBV-UHFFFAOYSA-N
XLogP1.55
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[3-(aminomethyl)phenoxy]propyl]-1-methyl-1,4-diazepan-2-one
CID 102888609
2-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine
CID 54961021
[3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine
CID 115559129
[3-[2-(4-methylazepan-1-yl)ethoxy]phenyl]methanamine
CID 63623878
[3-[3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]phenyl]methanamine
CID 114462596
[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methanamine
CID 43253311
[3-(2-piperazin-1-ylethoxy)phenyl]methanamine
CID 143132043
[3-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]phenyl]methanamine
CID 82037299
1-methyl-4-[(3-propoxyphenyl)methyl]piperazine
CID 70470634
3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]aniline
CID 115341733
3-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
CID 43251514
2-methyl-N-[[3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]propan-1-amine
CID 63055726

Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]methanamine?
The IUPAC name of [3-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]methanamine (CID 43253676) is [3-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]methanamine.
What is the SMILES notation for [3-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]methanamine?
The canonical SMILES for [3-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]methanamine is CN1CCCN(CCCOc2cccc(CN)c2)CC1.
What is the InChIKey of [3-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]methanamine?
The InChIKey is MRGVHQYNQKEEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-18-7-3-8-19(11-10-18)9-4-12-20-16-6-2-5-15(13-16)14-17/h2,5-6,13H,3-4,7-12,14,17H2,1H3.
What are the key properties of [3-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]methanamine?
[3-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]methanamine has a molecular weight of 277.41 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]methanamine is sourced from PubChem (CID 43253676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).