N-(cyclohexa-1,3-dien-1-ylmethyl)-N',N'-dipropylbutane-1,4-diamine

C17H32N2 — CID 143415698

IUPACN-(cyclohexa-1,3-dien-1-ylmethyl)-N',N'-dipropylbutane-1,4-diamine
SMILESCCCN(CCC)CCCCNCC1=CC=CCC1
InChIInChI=1S/C17H32N2/c1-3-13-19(14-4-2)15-9-8-12-18-16-17-10-6-5-7-11-17/h5-6,10,18H,3-4,7-9,11-16H2,1-2H3
InChIKeyYNSOEHXLXJMONG-UHFFFAOYSA-N
MW264.46 g/mol
LogP3.75
Rot. Bonds11

About N-(cyclohexa-1,3-dien-1-ylmethyl)-N',N'-dipropylbutane-1,4-diamine

N-(cyclohexa-1,3-dien-1-ylmethyl)-N',N'-dipropylbutane-1,4-diamine (PubChem CID 143415698) has the molecular formula C17H32N2 and a molecular weight of 264.46 g/mol. Its IUPAC name is N-(cyclohexa-1,3-dien-1-ylmethyl)-N',N'-dipropylbutane-1,4-diamine.

Molecular Properties

Compound NameN-(cyclohexa-1,3-dien-1-ylmethyl)-N',N'-dipropylbutane-1,4-diamine
PubChem CID143415698
Molecular FormulaC17H32N2
Molecular Weight264.46 g/mol
Exact Mass264.26
IUPAC NameN-(cyclohexa-1,3-dien-1-ylmethyl)-N',N'-dipropylbutane-1,4-diamine
SMILESCCCN(CCC)CCCCNCC1=CC=CCC1
InChIInChI=1S/C17H32N2/c1-3-13-19(14-4-2)15-9-8-12-18-16-17-10-6-5-7-11-17/h5-6,10,18H,3-4,7-9,11-16H2,1-2H3
InChIKeyYNSOEHXLXJMONG-UHFFFAOYSA-N
XLogP3.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-(cyclohexa-1,3-dien-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride
CID 45265695
N'-[3-(3,7-dimethylocta-2,6-dienylamino)propyl]-N'-methylpropane-1,3-diamine
CID 72671830
N'-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]butane-1,4-diamine
CID 90126666
(4E,8E,16E)-N-(6-aminohexyl)-N',4,8,13,17-pentamethylicosa-4,8,12,16-tetraene-1,20-diamine
CID 44363314
2-Azasqualene
CID 17754176
N-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine;tetrahydrochloride
CID 155550527
N'-methyl-N'-[3-[[(6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]propyl]propane-1,3-diamine
CID 156009529
N'-[(6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]pentane-1,5-diamine
CID 156010185
N-[3-(diethylamino)propyl]-N'-(3,7-dimethylocta-2,6-dienyl)propane-1,3-diamine
CID 156011868
N'-[(6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]butane-1,4-diamine
CID 156021030
2-(1-Methyl-1,2,3,6-tetrahydropyridin-4-yl)ethan-1-amine
CID 71757538
(2Z,4Z)-N-[2-(1-ethylpiperidin-4-yl)ethyl]-6-fluoronona-2,4-dien-1-amine
CID 156543123

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexa-1,3-dien-1-ylmethyl)-N',N'-dipropylbutane-1,4-diamine?
The IUPAC name of N-(cyclohexa-1,3-dien-1-ylmethyl)-N',N'-dipropylbutane-1,4-diamine (CID 143415698) is N-(cyclohexa-1,3-dien-1-ylmethyl)-N',N'-dipropylbutane-1,4-diamine.
What is the SMILES notation for N-(cyclohexa-1,3-dien-1-ylmethyl)-N',N'-dipropylbutane-1,4-diamine?
The canonical SMILES for N-(cyclohexa-1,3-dien-1-ylmethyl)-N',N'-dipropylbutane-1,4-diamine is CCCN(CCC)CCCCNCC1=CC=CCC1.
What is the InChIKey of N-(cyclohexa-1,3-dien-1-ylmethyl)-N',N'-dipropylbutane-1,4-diamine?
The InChIKey is YNSOEHXLXJMONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2/c1-3-13-19(14-4-2)15-9-8-12-18-16-17-10-6-5-7-11-17/h5-6,10,18H,3-4,7-9,11-16H2,1-2H3.
What are the key properties of N-(cyclohexa-1,3-dien-1-ylmethyl)-N',N'-dipropylbutane-1,4-diamine?
N-(cyclohexa-1,3-dien-1-ylmethyl)-N',N'-dipropylbutane-1,4-diamine has a molecular weight of 264.46 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexa-1,3-dien-1-ylmethyl)-N',N'-dipropylbutane-1,4-diamine is sourced from PubChem (CID 143415698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).