1-N-[3-(diaminomethyl)-6-methyl-1,8a-dihydroquinolin-2-yl]pentane-1,3-diamine

C16H27N5 — CID 144575891

IUPAC1-N-[3-(diaminomethyl)-6-methyl-1,8a-dihydroquinolin-2-yl]pentane-1,3-diamine
SMILESCCC(N)CCNC1=C(C(N)N)C=C2C=C(C)C=CC2N1
InChIInChI=1S/C16H27N5/c1-3-12(17)6-7-20-16-13(15(18)19)9-11-8-10(2)4-5-14(11)21-16/h4-5,8-9,12,14-15,20-21H,3,6-7,17-19H2,1-2H3
InChIKeyBGCXDDKLADHXLD-UHFFFAOYSA-N
MW289.43 g/mol
LogP0.57
Rot. Bonds6

About 1-N-[3-(diaminomethyl)-6-methyl-1,8a-dihydroquinolin-2-yl]pentane-1,3-diamine

1-N-[3-(diaminomethyl)-6-methyl-1,8a-dihydroquinolin-2-yl]pentane-1,3-diamine (PubChem CID 144575891) has the molecular formula C16H27N5 and a molecular weight of 289.43 g/mol. Its IUPAC name is 1-N-[3-(diaminomethyl)-6-methyl-1,8a-dihydroquinolin-2-yl]pentane-1,3-diamine.

Molecular Properties

Compound Name1-N-[3-(diaminomethyl)-6-methyl-1,8a-dihydroquinolin-2-yl]pentane-1,3-diamine
PubChem CID144575891
Molecular FormulaC16H27N5
Molecular Weight289.43 g/mol
Exact Mass289.23
IUPAC Name1-N-[3-(diaminomethyl)-6-methyl-1,8a-dihydroquinolin-2-yl]pentane-1,3-diamine
SMILESCCC(N)CCNC1=C(C(N)N)C=C2C=C(C)C=CC2N1
InChIInChI=1S/C16H27N5/c1-3-12(17)6-7-20-16-13(15(18)19)9-11-8-10(2)4-5-14(11)21-16/h4-5,8-9,12,14-15,20-21H,3,6-7,17-19H2,1-2H3
InChIKeyBGCXDDKLADHXLD-UHFFFAOYSA-N
XLogP0.57
TPSA102.12 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 50.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(diaminomethyl)-6-methyl-1,8a-dihydroquinolin-2-yl]pentane-1,3-diamine?
The IUPAC name of 1-N-[3-(diaminomethyl)-6-methyl-1,8a-dihydroquinolin-2-yl]pentane-1,3-diamine (CID 144575891) is 1-N-[3-(diaminomethyl)-6-methyl-1,8a-dihydroquinolin-2-yl]pentane-1,3-diamine.
What is the SMILES notation for 1-N-[3-(diaminomethyl)-6-methyl-1,8a-dihydroquinolin-2-yl]pentane-1,3-diamine?
The canonical SMILES for 1-N-[3-(diaminomethyl)-6-methyl-1,8a-dihydroquinolin-2-yl]pentane-1,3-diamine is CCC(N)CCNC1=C(C(N)N)C=C2C=C(C)C=CC2N1.
What is the InChIKey of 1-N-[3-(diaminomethyl)-6-methyl-1,8a-dihydroquinolin-2-yl]pentane-1,3-diamine?
The InChIKey is BGCXDDKLADHXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5/c1-3-12(17)6-7-20-16-13(15(18)19)9-11-8-10(2)4-5-14(11)21-16/h4-5,8-9,12,14-15,20-21H,3,6-7,17-19H2,1-2H3.
What are the key properties of 1-N-[3-(diaminomethyl)-6-methyl-1,8a-dihydroquinolin-2-yl]pentane-1,3-diamine?
1-N-[3-(diaminomethyl)-6-methyl-1,8a-dihydroquinolin-2-yl]pentane-1,3-diamine has a molecular weight of 289.43 g/mol, XLogP of 0.57, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(diaminomethyl)-6-methyl-1,8a-dihydroquinolin-2-yl]pentane-1,3-diamine is sourced from PubChem (CID 144575891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).