3-(1,4-diazepan-1-yl)-N-methylpropan-1-amine;ethane;molecular hydrogen

C11H29N3 — CID 142021934

IUPAC3-(1,4-diazepan-1-yl)-N-methylpropan-1-amine;ethane;molecular hydrogen
SMILESCC.CNCCCN1CCCNCC1.[H][H]
InChIInChI=1S/C9H21N3.C2H6.H2/c1-10-4-2-7-12-8-3-5-11-6-9-12;1-2;/h10-11H,2-9H2,1H3;1-2H3;1H
InChIKeyPXNUVBWQHLFYKU-UHFFFAOYSA-N
MW203.37 g/mol
LogP1.16
Rot. Bonds4

About 3-(1,4-diazepan-1-yl)-N-methylpropan-1-amine;ethane;molecular hydrogen

3-(1,4-diazepan-1-yl)-N-methylpropan-1-amine;ethane;molecular hydrogen (PubChem CID 142021934) has the molecular formula C11H29N3 and a molecular weight of 203.37 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-yl)-N-methylpropan-1-amine;ethane;molecular hydrogen.

Molecular Properties

Compound Name3-(1,4-diazepan-1-yl)-N-methylpropan-1-amine;ethane;molecular hydrogen
PubChem CID142021934
Molecular FormulaC11H29N3
Molecular Weight203.37 g/mol
Exact Mass203.24
IUPAC Name3-(1,4-diazepan-1-yl)-N-methylpropan-1-amine;ethane;molecular hydrogen
SMILESCC.CNCCCN1CCCNCC1.[H][H]
InChIInChI=1S/C9H21N3.C2H6.H2/c1-10-4-2-7-12-8-3-5-11-6-9-12;1-2;/h10-11H,2-9H2,1H3;1-2H3;1H
InChIKeyPXNUVBWQHLFYKU-UHFFFAOYSA-N
XLogP1.16
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.37
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-pyrrolidin-1-ylpropan-1-amine;molecular hydrogen
CID 143591105
1-butyl-1,4-diazepane;ethane
CID 168976024
1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane
CID 2772404
3-(1,4-diazepan-1-yl)-N,N-diethylpropan-1-amine
CID 56965528
N-(2-aminoethyl)-N'-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-yl)propylamino]ethyl]propane-1,3-diamine
CID 24905558
4-(azocan-1-yl)-N-methylbutan-1-amine
CID 60841178
ethane;N-methyl-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 143417391
N-ethyl-3-piperazin-1-ylpropan-1-amine
CID 89107698
3-(1,4,8-triazacycloundec-1-yl)propan-1-amine
CID 142128574
4-(1,4-diazepan-1-yl)butan-1-amine
CID 64981149
1-(3-chloropropyl)-1,4-diazepane;dihydrochloride
CID 44784791
1-(3-methylsulfinylpropyl)-1,4-diazepane
CID 84672724

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-yl)-N-methylpropan-1-amine;ethane;molecular hydrogen?
The IUPAC name of 3-(1,4-diazepan-1-yl)-N-methylpropan-1-amine;ethane;molecular hydrogen (CID 142021934) is 3-(1,4-diazepan-1-yl)-N-methylpropan-1-amine;ethane;molecular hydrogen.
What is the SMILES notation for 3-(1,4-diazepan-1-yl)-N-methylpropan-1-amine;ethane;molecular hydrogen?
The canonical SMILES for 3-(1,4-diazepan-1-yl)-N-methylpropan-1-amine;ethane;molecular hydrogen is CC.CNCCCN1CCCNCC1.[H][H].
What is the InChIKey of 3-(1,4-diazepan-1-yl)-N-methylpropan-1-amine;ethane;molecular hydrogen?
The InChIKey is PXNUVBWQHLFYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3.C2H6.H2/c1-10-4-2-7-12-8-3-5-11-6-9-12;1-2;/h10-11H,2-9H2,1H3;1-2H3;1H.
What are the key properties of 3-(1,4-diazepan-1-yl)-N-methylpropan-1-amine;ethane;molecular hydrogen?
3-(1,4-diazepan-1-yl)-N-methylpropan-1-amine;ethane;molecular hydrogen has a molecular weight of 203.37 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepan-1-yl)-N-methylpropan-1-amine;ethane;molecular hydrogen is sourced from PubChem (CID 142021934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).