1-(azacyclododec-2-yl)-N-(azecan-2-ylmethyl)hexan-1-amine

C27H55N3 — CID 155378211

IUPAC1-(azacyclododec-2-yl)-N-(azecan-2-ylmethyl)hexan-1-amine
SMILESCCCCCC(NCC1CCCCCCCCN1)C1CCCCCCCCCCN1
InChIInChI=1S/C27H55N3/c1-2-3-14-20-27(26-21-16-11-6-4-5-8-13-18-23-29-26)30-24-25-19-15-10-7-9-12-17-22-28-25/h25-30H,2-24H2,1H3
InChIKeyFIMMFGIZEJQKBX-UHFFFAOYSA-N
MW421.76 g/mol
LogP6.71
Rot. Bonds8

About 1-(azacyclododec-2-yl)-N-(azecan-2-ylmethyl)hexan-1-amine

1-(azacyclododec-2-yl)-N-(azecan-2-ylmethyl)hexan-1-amine (PubChem CID 155378211) has the molecular formula C27H55N3 and a molecular weight of 421.76 g/mol. Its IUPAC name is 1-(azacyclododec-2-yl)-N-(azecan-2-ylmethyl)hexan-1-amine.

Molecular Properties

Compound Name1-(azacyclododec-2-yl)-N-(azecan-2-ylmethyl)hexan-1-amine
PubChem CID155378211
Molecular FormulaC27H55N3
Molecular Weight421.76 g/mol
Exact Mass421.44
IUPAC Name1-(azacyclododec-2-yl)-N-(azecan-2-ylmethyl)hexan-1-amine
SMILESCCCCCC(NCC1CCCCCCCCN1)C1CCCCCCCCCCN1
InChIInChI=1S/C27H55N3/c1-2-3-14-20-27(26-21-16-11-6-4-5-8-13-18-23-29-26)30-24-25-19-15-10-7-9-12-17-22-28-25/h25-30H,2-24H2,1H3
InChIKeyFIMMFGIZEJQKBX-UHFFFAOYSA-N
XLogP6.71
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.76
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(azonan-2-yl)-N-(azonan-2-ylmethyl)octan-1-amine
CID 167239993
N-(piperidin-2-ylmethyl)hexan-2-amine
CID 62199509
N-(azepan-2-ylmethyl)octan-1-amine
CID 115568709
N-[[(2S)-piperidin-2-yl]methyl]propan-2-amine
CID 59332807
1-piperidin-2-ylhexadecan-1-ol
CID 23497732
1-piperidin-2-ylheptan-2-ol
CID 14021662
2-heptadecylazepane
CID 4009189
4-methyl-N-(piperidin-2-ylmethyl)hexan-2-amine
CID 106634056
2-ethyl-N-(piperidin-2-ylmethyl)hexan-1-amine
CID 106632956
N-(pyrrolidin-2-ylmethyl)hexan-3-amine
CID 106638277
N-methyl-N-(piperidin-2-ylmethyl)heptan-2-amine
CID 106623140
2-tetradecylpiperidine
CID 151771246

Frequently Asked Questions

What is the IUPAC name of 1-(azacyclododec-2-yl)-N-(azecan-2-ylmethyl)hexan-1-amine?
The IUPAC name of 1-(azacyclododec-2-yl)-N-(azecan-2-ylmethyl)hexan-1-amine (CID 155378211) is 1-(azacyclododec-2-yl)-N-(azecan-2-ylmethyl)hexan-1-amine.
What is the SMILES notation for 1-(azacyclododec-2-yl)-N-(azecan-2-ylmethyl)hexan-1-amine?
The canonical SMILES for 1-(azacyclododec-2-yl)-N-(azecan-2-ylmethyl)hexan-1-amine is CCCCCC(NCC1CCCCCCCCN1)C1CCCCCCCCCCN1.
What is the InChIKey of 1-(azacyclododec-2-yl)-N-(azecan-2-ylmethyl)hexan-1-amine?
The InChIKey is FIMMFGIZEJQKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55N3/c1-2-3-14-20-27(26-21-16-11-6-4-5-8-13-18-23-29-26)30-24-25-19-15-10-7-9-12-17-22-28-25/h25-30H,2-24H2,1H3.
What are the key properties of 1-(azacyclododec-2-yl)-N-(azecan-2-ylmethyl)hexan-1-amine?
1-(azacyclododec-2-yl)-N-(azecan-2-ylmethyl)hexan-1-amine has a molecular weight of 421.76 g/mol, XLogP of 6.71, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azacyclododec-2-yl)-N-(azecan-2-ylmethyl)hexan-1-amine is sourced from PubChem (CID 155378211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).