N-[3-(4-aminocyclohexa-1,5-dien-1-yl)propyl]-N'-[(4-methoxy-3,4,4a,5-tetrahydronaphthalen-1-yl)methyl]ethane-1,2-diamine

C23H35N3O — CID 123766408

IUPACN-[3-(4-aminocyclohexa-1,5-dien-1-yl)propyl]-N'-[(4-methoxy-3,4,4a,5-tetrahydronaphthalen-1-yl)methyl]ethane-1,2-diamine
SMILESCOC1CC=C(CNCCNCCCC2=CCC(N)C=C2)C2=CC=CCC21
InChIInChI=1S/C23H35N3O/c1-27-23-13-10-19(21-6-2-3-7-22(21)23)17-26-16-15-25-14-4-5-18-8-11-20(24)12-9-18/h2-3,6,8-11,20,22-23,25-26H,4-5,7,12-17,24H2,1H3
InChIKeyUNYWBDYPZFXROO-UHFFFAOYSA-N
MW369.55 g/mol
LogP3.01
Rot. Bonds10

About N-[3-(4-aminocyclohexa-1,5-dien-1-yl)propyl]-N'-[(4-methoxy-3,4,4a,5-tetrahydronaphthalen-1-yl)methyl]ethane-1,2-diamine

N-[3-(4-aminocyclohexa-1,5-dien-1-yl)propyl]-N'-[(4-methoxy-3,4,4a,5-tetrahydronaphthalen-1-yl)methyl]ethane-1,2-diamine (PubChem CID 123766408) has the molecular formula C23H35N3O and a molecular weight of 369.55 g/mol. Its IUPAC name is N-[3-(4-aminocyclohexa-1,5-dien-1-yl)propyl]-N'-[(4-methoxy-3,4,4a,5-tetrahydronaphthalen-1-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-[3-(4-aminocyclohexa-1,5-dien-1-yl)propyl]-N'-[(4-methoxy-3,4,4a,5-tetrahydronaphthalen-1-yl)methyl]ethane-1,2-diamine
PubChem CID123766408
Molecular FormulaC23H35N3O
Molecular Weight369.55 g/mol
Exact Mass369.28
IUPAC NameN-[3-(4-aminocyclohexa-1,5-dien-1-yl)propyl]-N'-[(4-methoxy-3,4,4a,5-tetrahydronaphthalen-1-yl)methyl]ethane-1,2-diamine
SMILESCOC1CC=C(CNCCNCCCC2=CCC(N)C=C2)C2=CC=CCC21
InChIInChI=1S/C23H35N3O/c1-27-23-13-10-19(21-6-2-3-7-22(21)23)17-26-16-15-25-14-4-5-18-8-11-20(24)12-9-18/h2-3,6,8-11,20,22-23,25-26H,4-5,7,12-17,24H2,1H3
InChIKeyUNYWBDYPZFXROO-UHFFFAOYSA-N
XLogP3.01
TPSA59.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-aminocyclohexa-1,5-dien-1-yl)propyl]-N'-[(4-methoxy-3,4,4a,5-tetrahydronaphthalen-1-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N-[3-(4-aminocyclohexa-1,5-dien-1-yl)propyl]-N'-[(4-methoxy-3,4,4a,5-tetrahydronaphthalen-1-yl)methyl]ethane-1,2-diamine (CID 123766408) is N-[3-(4-aminocyclohexa-1,5-dien-1-yl)propyl]-N'-[(4-methoxy-3,4,4a,5-tetrahydronaphthalen-1-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N-[3-(4-aminocyclohexa-1,5-dien-1-yl)propyl]-N'-[(4-methoxy-3,4,4a,5-tetrahydronaphthalen-1-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N-[3-(4-aminocyclohexa-1,5-dien-1-yl)propyl]-N'-[(4-methoxy-3,4,4a,5-tetrahydronaphthalen-1-yl)methyl]ethane-1,2-diamine is COC1CC=C(CNCCNCCCC2=CCC(N)C=C2)C2=CC=CCC21.
What is the InChIKey of N-[3-(4-aminocyclohexa-1,5-dien-1-yl)propyl]-N'-[(4-methoxy-3,4,4a,5-tetrahydronaphthalen-1-yl)methyl]ethane-1,2-diamine?
The InChIKey is UNYWBDYPZFXROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O/c1-27-23-13-10-19(21-6-2-3-7-22(21)23)17-26-16-15-25-14-4-5-18-8-11-20(24)12-9-18/h2-3,6,8-11,20,22-23,25-26H,4-5,7,12-17,24H2,1H3.
What are the key properties of N-[3-(4-aminocyclohexa-1,5-dien-1-yl)propyl]-N'-[(4-methoxy-3,4,4a,5-tetrahydronaphthalen-1-yl)methyl]ethane-1,2-diamine?
N-[3-(4-aminocyclohexa-1,5-dien-1-yl)propyl]-N'-[(4-methoxy-3,4,4a,5-tetrahydronaphthalen-1-yl)methyl]ethane-1,2-diamine has a molecular weight of 369.55 g/mol, XLogP of 3.01, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-aminocyclohexa-1,5-dien-1-yl)propyl]-N'-[(4-methoxy-3,4,4a,5-tetrahydronaphthalen-1-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 123766408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).