1-aminobutan-2-ol;octadecan-1-amine;urea

C23H54N4O2 — CID 158639204

IUPAC1-aminobutan-2-ol;octadecan-1-amine;urea
SMILESCCC(O)CN.CCCCCCCCCCCCCCCCCCN.NC(N)=O
InChIInChI=1S/C18H39N.C4H11NO.CH4N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-4(6)3-5;2-1(3)4/h2-19H2,1H3;4,6H,2-3,5H2,1H3;(H4,2,3,4)
InChIKeyIADUVZJWPYUJSX-UHFFFAOYSA-N
MW418.71 g/mol
LogP4.95
Rot. Bonds18

About 1-aminobutan-2-ol;octadecan-1-amine;urea

1-aminobutan-2-ol;octadecan-1-amine;urea (PubChem CID 158639204) has the molecular formula C23H54N4O2 and a molecular weight of 418.71 g/mol. Its IUPAC name is 1-aminobutan-2-ol;octadecan-1-amine;urea.

Molecular Properties

Compound Name1-aminobutan-2-ol;octadecan-1-amine;urea
PubChem CID158639204
Molecular FormulaC23H54N4O2
Molecular Weight418.71 g/mol
Exact Mass418.42
IUPAC Name1-aminobutan-2-ol;octadecan-1-amine;urea
SMILESCCC(O)CN.CCCCCCCCCCCCCCCCCCN.NC(N)=O
InChIInChI=1S/C18H39N.C4H11NO.CH4N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-4(6)3-5;2-1(3)4/h2-19H2,1H3;4,6H,2-3,5H2,1H3;(H4,2,3,4)
InChIKeyIADUVZJWPYUJSX-UHFFFAOYSA-N
XLogP4.95
TPSA141.38 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.71
LogP ≤ 54.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-aminobutan-2-ol;propane-1,3-diamine
CID 159214940
carbamic acid;hexan-1-amine
CID 158177123
acetamide;decan-1-amine
CID 160911015
hexadecan-1-amine;propan-2-one
CID 175396285
dodecan-1-amine;bis(propan-2-ol)
CID 19742183
decan-1-amine;2-hydroxypropanoic acid
CID 88700123
butan-1-amine;dodecan-1-amine
CID 158532895
1-aminooctacosan-11-ol
CID 172994921
acetic acid;hexacosan-1-amine
CID 172814522
acetic acid;hexan-1-amine
CID 174564294
dodecan-1-amine;guanidine
CID 172680887
dodecan-1-amine;hydroxylamine
CID 175960605

Frequently Asked Questions

What is the IUPAC name of 1-aminobutan-2-ol;octadecan-1-amine;urea?
The IUPAC name of 1-aminobutan-2-ol;octadecan-1-amine;urea (CID 158639204) is 1-aminobutan-2-ol;octadecan-1-amine;urea.
What is the SMILES notation for 1-aminobutan-2-ol;octadecan-1-amine;urea?
The canonical SMILES for 1-aminobutan-2-ol;octadecan-1-amine;urea is CCC(O)CN.CCCCCCCCCCCCCCCCCCN.NC(N)=O.
What is the InChIKey of 1-aminobutan-2-ol;octadecan-1-amine;urea?
The InChIKey is IADUVZJWPYUJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N.C4H11NO.CH4N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-4(6)3-5;2-1(3)4/h2-19H2,1H3;4,6H,2-3,5H2,1H3;(H4,2,3,4).
What are the key properties of 1-aminobutan-2-ol;octadecan-1-amine;urea?
1-aminobutan-2-ol;octadecan-1-amine;urea has a molecular weight of 418.71 g/mol, XLogP of 4.95, 18 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminobutan-2-ol;octadecan-1-amine;urea is sourced from PubChem (CID 158639204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).