N-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]propan-1-amine

C10H15N3 — CID 54402766

IUPACN-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]propan-1-amine
SMILESCCCNCC1=CCC(=[N+]=[N-])C=C1
InChIInChI=1S/C10H15N3/c1-2-7-12-8-9-3-5-10(13-11)6-4-9/h3-5,12H,2,6-8H2,1H3
InChIKeyKLVPXPFIENHZPA-UHFFFAOYSA-N
MW177.25 g/mol
LogP1.54
Rot. Bonds4

About N-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]propan-1-amine

N-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]propan-1-amine (PubChem CID 54402766) has the molecular formula C10H15N3 and a molecular weight of 177.25 g/mol. Its IUPAC name is N-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]propan-1-amine
PubChem CID54402766
Molecular FormulaC10H15N3
Molecular Weight177.25 g/mol
Exact Mass177.13
IUPAC NameN-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]propan-1-amine
SMILESCCCNCC1=CCC(=[N+]=[N-])C=C1
InChIInChI=1S/C10H15N3/c1-2-7-12-8-9-3-5-10(13-11)6-4-9/h3-5,12H,2,6-8H2,1H3
InChIKeyKLVPXPFIENHZPA-UHFFFAOYSA-N
XLogP1.54
TPSA48.43 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-diazo-N-ethyl-6-methylcyclohexa-1,5-dien-1-amine
CID 21288837
4-diazo-N-ethyl-2-methylcyclohexa-1,5-dien-1-amine
CID 23341042
1-(4-diazocyclohexa-1,5-dien-1-yl)-N,N-dimethylmethanamine
CID 53668399
N-[(3-diazocyclohexa-1,5-dien-1-yl)methyl]propan-1-amine
CID 54216626
1-N'-(cyclohexa-1,5-dien-1-ylmethyl)-3-iminobutane-1,1-diamine
CID 88218305
4-diazo-N-ethylcyclohexa-1,5-dien-1-amine
CID 88309924
N-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]prop-2-yn-1-amine
CID 88636359
N-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]prop-1-yn-1-amine
CID 88636364
N-[(3-diazocyclohexa-1,5-dien-1-yl)methyl]prop-2-yn-1-amine
CID 88636608
N-[(5-diazocyclohexa-1,3-dien-1-yl)methyl]prop-1-yn-1-amine
CID 88636612
4-diazo-N-ethyl-6-methylcyclohexa-1,5-dien-1-amine tetrafluoroborate
CID 88777070
2,6,7,8-Tetrahydro-1,7-naphthyridine
CID 90958965

Frequently Asked Questions

What is the IUPAC name of N-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]propan-1-amine (CID 54402766) is N-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]propan-1-amine is CCCNCC1=CCC(=[N+]=[N-])C=C1.
What is the InChIKey of N-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]propan-1-amine?
The InChIKey is KLVPXPFIENHZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3/c1-2-7-12-8-9-3-5-10(13-11)6-4-9/h3-5,12H,2,6-8H2,1H3.
What are the key properties of N-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]propan-1-amine?
N-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]propan-1-amine has a molecular weight of 177.25 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]propan-1-amine is sourced from PubChem (CID 54402766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).